scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Na1' and 'Ca1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1' and 'Mg2' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2' and 'Na1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2' and 'Fe1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_8_340' and 'Ti1_8_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_8_340' and 'Al2_8_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_8_340' and 'Ti1_8_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_4_33-2' and 'Al2_4_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_4_33-2' and 'Si1_4_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_4_33-2' and 'Al2_4_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_4_33-2' and 'Ti1_4_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe2_5_33-2' and 'Mg1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe2_5_33-2' and 'Al1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al1_5_33-2' and 'Mg1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al1_5_33-2' and 'Fe2_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_4_32-2' and 'Ti1_4_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_1_33-2' and 'Al2' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_1_33-2' and 'Ti1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe2_1_32-2' and 'Mg1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe2_1_32-2' and 'Al1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al1_1_32-2' and 'Mg1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al1_1_32-2' and 'Fe2' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_5_22-2' and 'Ti1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_5_22-2' and 'Si1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_5_22-2' and 'Al2_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_5_22-2' and 'Ti1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe2_7_22-3' and 'Mg1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe2_7_22-3' and 'Al1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al1_7_22-3' and 'Mg1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al1_7_22-3' and 'Fe2_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_3_22-3' and 'Ti1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_3_22-3' and 'Si1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_3_22-3' and 'Al2_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_3_22-3' and 'Ti1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_2_23-3' and 'Ti1_2_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_3_22-4' and 'Ti1_3_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_2_23-3' and 'Al2_2_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_2_23-3' and 'Ti1_2_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O2_2_23-3' and 'Ti1_2_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_2_23-3' and 'Al2_2_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_2_23-3' and 'Si1_2_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_2_23-3' and 'O2_2_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_2_23-3' and 'O3_2_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O2_3_22-3' and 'Ti1_3_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_5_22-2' and 'Ti1_5_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O2_5_22-2' and 'Ti1_5_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_7_32-3' and 'O2_7_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe2_3_32-3' and 'Mg1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe2_3_32-3' and 'Al1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al1_3_32-3' and 'Mg1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al1_3_32-3' and 'Fe2_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_6_32-2' and 'Al2_6_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_6_32-2' and 'Si1_6_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_6_32-2' and 'Al2_6_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_6_32-2' and 'Ti1_6_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_7_32-2' and 'Al2_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_7_32-2' and 'Ti1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_6_32-2' and 'Ti1_6_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_6_32-2' and 'O2_6_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_6_32-2' and 'O3_6_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_7_32-3' and 'Ti1_7_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_7_32-3' and 'Ti1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_7_32-3' and 'Si1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O2_7_32-3' and 'Ti1_7_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_7_32-3' and 'O3_7_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_7_32-3' and 'Al2_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_7_32-3' and 'Si1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_6_32-2' and 'Ti1_6_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_6_32-2' and 'Si1_6_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O2_6_32-2' and 'Ti1_6_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_1_33-2' and 'Ti1' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_1_33-2' and 'Ti1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_1_33-2' and 'Si1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O2_1_33-2' and 'Ti1' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg1_7_33-2' and 'Fe2_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg1_7_33-2' and 'Al1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O2_4_33-2' and 'Ti1_4_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_4_33-2' and 'O2_4_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_4_33-2' and 'O3_4_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1_5_33-1' and 'Na1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Na1_5_33-1' and 'Ca1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_5_33-1' and 'Na1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_5_33-1' and 'Mg2_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_5_33-1' and 'Na1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_5_33-1' and 'Ca1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_5_33-1' and 'Fe1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_5_33-1' and 'Fe1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Na1_5_33-1' and 'Mg2_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Na1_5_33-1' and 'Fe1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1_5_33-1' and 'Ca1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1_5_33-1' and 'Mg2_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_3_33-1' and 'O2_3_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_3_33-1' and 'Al2_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_3_33-1' and 'Si1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_3_33-1' and 'O3_3_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_2_340' and 'Ti1_2_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_2_340' and 'Si1_2_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg1_3_440' and 'Fe2_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg1_3_440' and 'Al1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O2_8_340' and 'Ti1_8_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_8_340' and 'Ti1_8_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_8_340' and 'Si1_8_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_5_341' and 'Al2_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_5_341' and 'Si1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_5_341' and 'O2_5_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_5_341' and 'O3_5_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1_3_441' and 'Na1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Na1_3_441' and 'Ca1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_3_441' and 'Na1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_3_441' and 'Mg2_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_3_441' and 'Na1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_3_441' and 'Ca1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_3_441' and 'Fe1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_3_441' and 'Fe1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Na1_3_441' and 'Mg2_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Na1_3_441' and 'Fe1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1_3_441' and 'Ca1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1_3_441' and 'Mg2_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg1_1_442' and 'Fe2' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg1_1_442' and 'Al1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_4_442' and 'Ti1_4_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_4_442' and 'Si1_4_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_1_453' and 'Al2' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_1_453' and 'Si1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_1_453' and 'O2' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_1_453' and 'O3' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1_7_453' and 'Na1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Na1_7_453' and 'Ca1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_7_453' and 'Na1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_7_453' and 'Mg2_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_7_453' and 'Na1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_7_453' and 'Ca1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_7_453' and 'Fe1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_7_453' and 'Fe1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Na1_7_453' and 'Mg2_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Na1_7_453' and 'Fe1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1_7_453' and 'Ca1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1_7_453' and 'Mg2_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg1_5_454' and 'Fe2_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg1_5_454' and 'Al1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_8_454' and 'O3_8_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_8_454' and 'Al2_8_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_8_454' and 'Si1_8_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_8_454' and 'O2_8_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1' and 'Na1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1' and 'Ca1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg1_3_555' and 'Fe2_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe2_3_555' and 'Al1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al1_3_555' and 'Mg1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_7_555' and 'Ti1_7_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_7_555' and 'O2_7_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_7_555' and 'Al2_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_7_555' and 'Si1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_7_555' and 'Al2_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1' and 'Al2' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2' and 'Si1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1' and 'Ti1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg1_5_555' and 'Fe2_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe2_5_555' and 'Al1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al1_5_555' and 'Mg1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1_5_555' and 'Na1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Na1_5_555' and 'Ca1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_5_555' and 'Mg2_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_5_555' and 'Na1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_5_555' and 'Fe1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_5_555' and 'Fe1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg1_7_555' and 'Fe2_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe2_7_555' and 'Al1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al1_7_555' and 'Mg1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg1' and 'Fe2' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe2' and 'Al1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al1' and 'Mg1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_6_555' and 'Ti1_6_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_6_555' and 'Si1_6_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_6_555' and 'Al2_6_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_6_555' and 'Ti1_6_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_6_555' and 'O2_6_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1_3_555' and 'Na1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Na1_3_555' and 'Ca1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_3_555' and 'Mg2_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_3_555' and 'Na1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_3_555' and 'Fe1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_3_555' and 'Fe1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_4_555' and 'Al2_4_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_4_555' and 'Si1_4_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_4_555' and 'Al2_4_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_4_555' and 'Ti1_4_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_4_555' and 'O2_4_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_3_555' and 'Ti1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_3_555' and 'O2_3_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_3_555' and 'Si1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_3_555' and 'Al2_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_3_555' and 'Ti1_3_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_8_555' and 'O3_8_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_8_555' and 'Al2_8_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_8_555' and 'Si1_8_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_8_555' and 'Al2_8_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O2_8_555' and 'Ti1_8_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_5_555' and 'Al2_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_5_555' and 'Si1_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_5_555' and 'Al2_5_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O2_5_555' and 'Ti1_5_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_5_555' and 'Ti1_5_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Al2_2_555' and 'Ti1_2_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_2_555' and 'Si1_2_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Si1_2_555' and 'Al2_2_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3_2_555' and 'Ti1_2_555' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ti1_2_555' and 'O2_2_555' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O2' and 'Ti1' are too close (distance = 1.6041) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'O3' and 'Ti1' are too close (distance = 1.5239) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Fe1_7_555' and 'Na1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Na1_7_555' and 'Ca1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_7_555' and 'Mg2_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_7_555' and 'Na1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Mg2_7_555' and 'Fe1_7_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_034.inp data_1000035: WARNING, atoms 'Ca1_7_555' and 'Fe1_7_555' are too close (distance = 0.0000) and are considered a bump.
data_1000035_molecule_0
loop_
_publ_author_name
'Clark, J R'
'Appleman, D E'
'Papike, J J'
_publ_section_title
;
Crystal-Chemical Characterization of Clinopyroxenes based on Eight New 
Structure Refinements
;
_journal_name_full
;
Mineralogical Society of America: Special Papers
;
_journal_page_first              31
_journal_page_last               50
_journal_volume                  2
_journal_year                    1969
_[local]_cod_src_chemical_formula_analytical
;
(Na.09 Ca.61) (Mg.90 Fe.21 Al.16) (Si1.83 Al.17 Ti.02) O6
;
_[local]_cod_src_chemical_formula_structural
'Na.1 Ca.6 Mg.9 Fe.2 Ti.0 Al.34 Si1.82 O6'
_[local]_cod_src_chemical_formula_sum 'Al.34 Ca.6 Fe.2 Mg.9 Na.1 O6 Si1.82'
_[local]_cod_src_chemical_name_mineral Augite
_[local]_cod_src_chemical_name_systematic
;
Sodium calcium magnesium iron titanium alumosilicate *
;
_cell_angle_alpha                90
_cell_angle_beta                 106.97(2)
_cell_angle_gamma                90
_cell_length_a                   9.699(1)
_cell_length_b                   8.844(1)
_cell_length_c                   5.272(1)
_[local]_cod_src_refine_ls_R_factor_all 0.049
_chemical_formula_sum            'Al12 Ca4 Fe8 Mg8 Na4 O24 Si8 Ti8'
_cod_data_source_file            cif_molecule_034.inp
_cod_data_source_block           1000035
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 15
_cod_molecule_is_polymer         yes
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Ca2+ 2.000
Mg2+ 2.000
Fe2+ 2.500
Al3+ 3.000
Ti4+ 4.000
Si4+ 4.000
O2- -2.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_calc_flag
O1 O2- 0.115000 0.086500 0.140200 1. d
O2 O2- 0.364700 0.253000 0.326000 1. d
O3 O2- 0.325600 0.018500 0.001300 1. d
Al1 Al3+ 0.000000 0.906300 0.250000 0.182 d
Al2 Al3+ 0.289600 0.092400 0.235300 0.08 d
Ca1 Ca2+ 0.000000 0.295200 0.250000 0.616 d
Fe1 Fe2+ 0.000000 0.295200 0.250000 0.107 d
Fe2 Fe2+ 0.000000 0.906300 0.250000 0.103(5) d
Mg1 Mg2+ 0.000000 0.906300 0.250000 0.715 d
Mg2 Mg2+ 0.000000 0.295200 0.250000 0.187 d
Na1 Na1+ 0.000000 0.295200 0.250000 0.09 d
Si1 Si4+ 0.289600 0.092400 0.235300 0.91 d
Ti1 Ti4+ 0.289600 0.092400 0.235300 0.01 d
O1_2_555 O2- 0.885000 0.086500 0.359800 1. d
O1_3_555 O2- 0.885000 0.913500 0.859800 1. d
O1_4_555 O2- 0.115000 0.913500 0.640200 1. d
O1_5_555 O2- 0.615000 0.586500 0.140200 1. d
O1_6_555 O2- 0.385000 0.586500 0.359800 1. d
O1_7_555 O2- 0.385000 0.413500 0.859800 1. d
O1_8_555 O2- 0.615000 0.413500 0.640200 1. d
O2_2_555 O2- 0.635300 0.253000 0.174000 1. d
O2_3_555 O2- 0.635300 0.747000 0.674000 1. d
O2_4_555 O2- 0.364700 0.747000 0.826000 1. d
O2_5_555 O2- 0.864700 0.753000 0.326000 1. d
O2_6_555 O2- 0.135300 0.753000 0.174000 1. d
O2_7_555 O2- 0.135300 0.247000 0.674000 1. d
O2_8_555 O2- 0.864700 0.247000 0.826000 1. d
O3_2_555 O2- 0.674400 0.018500 0.498700 1. d
O3_3_555 O2- 0.674400 0.981500 0.998700 1. d
O3_4_555 O2- 0.325600 0.981500 0.501300 1. d
O3_5_555 O2- 0.825600 0.518500 0.001300 1. d
O3_6_555 O2- 0.174400 0.518500 0.498700 1. d
O3_7_555 O2- 0.174400 0.481500 0.998700 1. d
O3_8_555 O2- 0.825600 0.481500 0.501300 1. d
Al1_3_555 Al3+ 0.000000 0.093700 0.750000 0.182 d
Al1_5_555 Al3+ 0.500000 0.406300 0.250000 0.182 d
Al1_7_555 Al3+ 0.500000 0.593700 0.750000 0.182 d
Al2_2_555 Al3+ 0.710400 0.092400 0.264700 0.08 d
Al2_3_555 Al3+ 0.710400 0.907600 0.764700 0.08 d
Al2_4_555 Al3+ 0.289600 0.907600 0.735300 0.08 d
Al2_5_555 Al3+ 0.789600 0.592400 0.235300 0.08 d
Al2_6_555 Al3+ 0.210400 0.592400 0.264700 0.08 d
Al2_7_555 Al3+ 0.210400 0.407600 0.764700 0.08 d
Al2_8_555 Al3+ 0.789600 0.407600 0.735300 0.08 d
Ca1_3_555 Ca2+ 0.000000 0.704800 0.750000 0.616 d
Ca1_5_555 Ca2+ 0.500000 0.795200 0.250000 0.616 d
Ca1_7_555 Ca2+ 0.500000 0.204800 0.750000 0.616 d
Fe1_3_555 Fe2+ 0.000000 0.704800 0.750000 0.107 d
Fe1_5_555 Fe2+ 0.500000 0.795200 0.250000 0.107 d
Fe1_7_555 Fe2+ 0.500000 0.204800 0.750000 0.107 d
Fe2_3_555 Fe2+ 0.000000 0.093700 0.750000 0.103(5) d
Fe2_5_555 Fe2+ 0.500000 0.406300 0.250000 0.103(5) d
Fe2_7_555 Fe2+ 0.500000 0.593700 0.750000 0.103(5) d
Mg1_3_555 Mg2+ 0.000000 0.093700 0.750000 0.715 d
Mg1_5_555 Mg2+ 0.500000 0.406300 0.250000 0.715 d
Mg1_7_555 Mg2+ 0.500000 0.593700 0.750000 0.715 d
Mg2_3_555 Mg2+ 0.000000 0.704800 0.750000 0.187 d
Mg2_5_555 Mg2+ 0.500000 0.795200 0.250000 0.187 d
Mg2_7_555 Mg2+ 0.500000 0.204800 0.750000 0.187 d
Na1_3_555 Na1+ 0.000000 0.704800 0.750000 0.09 d
Na1_5_555 Na1+ 0.500000 0.795200 0.250000 0.09 d
Na1_7_555 Na1+ 0.500000 0.204800 0.750000 0.09 d
Si1_2_555 Si4+ 0.710400 0.092400 0.264700 0.91 d
Si1_3_555 Si4+ 0.710400 0.907600 0.764700 0.91 d
Si1_4_555 Si4+ 0.289600 0.907600 0.735300 0.91 d
Si1_5_555 Si4+ 0.789600 0.592400 0.235300 0.91 d
Si1_6_555 Si4+ 0.210400 0.592400 0.264700 0.91 d
Si1_7_555 Si4+ 0.210400 0.407600 0.764700 0.91 d
Si1_8_555 Si4+ 0.789600 0.407600 0.735300 0.91 d
Ti1_2_555 Ti4+ 0.710400 0.092400 0.264700 0.01 d
Ti1_3_555 Ti4+ 0.710400 0.907600 0.764700 0.01 d
Ti1_4_555 Ti4+ 0.289600 0.907600 0.735300 0.01 d
Ti1_5_555 Ti4+ 0.789600 0.592400 0.235300 0.01 d
Ti1_6_555 Ti4+ 0.210400 0.592400 0.264700 0.01 d
Ti1_7_555 Ti4+ 0.210400 0.407600 0.764700 0.01 d
Ti1_8_555 Ti4+ 0.789600 0.407600 0.735300 0.01 d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
O1 O1 1_555 1 x,y,z 555 0 0 0 8 1
O2 O2 1_555 1 x,y,z 555 0 0 0 8 1
O3 O3 1_555 1 x,y,z 555 0 0 0 8 1
Al1 Al1 1_555 1 x,y,z 555 0 0 0 4 2
Al2 Al2 1_555 1 x,y,z 555 0 0 0 8 1
Ca1 Ca1 1_555 1 x,y,z 555 0 0 0 4 2
Fe1 Fe1 1_555 1 x,y,z 555 0 0 0 4 2
Fe2 Fe2 1_555 1 x,y,z 555 0 0 0 4 2
Mg1 Mg1 1_555 1 x,y,z 555 0 0 0 4 2
Mg2 Mg2 1_555 1 x,y,z 555 0 0 0 4 2
Na1 Na1 1_555 1 x,y,z 555 0 0 0 4 2
Si1 Si1 1_555 1 x,y,z 555 0 0 0 8 1
Ti1 Ti1 1_555 1 x,y,z 555 0 0 0 8 1
O1_2_555 O1 2_555 2 -x,y,-z+1/2 555 0 0 0 8 1
O1_3_555 O1 3_555 3 -x,-y,-z 555 0 0 0 8 1
O1_4_555 O1 4_555 4 x,-y,z+1/2 555 0 0 0 8 1
O1_5_555 O1 5_555 5 x+1/2,y+1/2,z 555 0 0 0 8 1
O1_6_555 O1 6_555 6 -x+1/2,y+1/2,-z+1/2 555 0 0 0 8 1
O1_7_555 O1 7_555 7 -x+1/2,-y+1/2,-z 555 0 0 0 8 1
O1_8_555 O1 8_555 8 x+1/2,-y+1/2,z+1/2 555 0 0 0 8 1
O2_2_555 O2 2_555 2 -x,y,-z+1/2 555 0 0 0 8 1
O2_3_555 O2 3_555 3 -x,-y,-z 555 0 0 0 8 1
O2_4_555 O2 4_555 4 x,-y,z+1/2 555 0 0 0 8 1
O2_5_555 O2 5_555 5 x+1/2,y+1/2,z 555 0 0 0 8 1
O2_6_555 O2 6_555 6 -x+1/2,y+1/2,-z+1/2 555 0 0 0 8 1
O2_7_555 O2 7_555 7 -x+1/2,-y+1/2,-z 555 0 0 0 8 1
O2_8_555 O2 8_555 8 x+1/2,-y+1/2,z+1/2 555 0 0 0 8 1
O3_2_555 O3 2_555 2 -x,y,-z+1/2 555 0 0 0 8 1
O3_3_555 O3 3_555 3 -x,-y,-z 555 0 0 0 8 1
O3_4_555 O3 4_555 4 x,-y,z+1/2 555 0 0 0 8 1
O3_5_555 O3 5_555 5 x+1/2,y+1/2,z 555 0 0 0 8 1
O3_6_555 O3 6_555 6 -x+1/2,y+1/2,-z+1/2 555 0 0 0 8 1
O3_7_555 O3 7_555 7 -x+1/2,-y+1/2,-z 555 0 0 0 8 1
O3_8_555 O3 8_555 8 x+1/2,-y+1/2,z+1/2 555 0 0 0 8 1
Al1_3_555 Al1 3_555 3 -x,-y,-z 555 0 0 0 4 2
Al1_5_555 Al1 5_555 5 x+1/2,y+1/2,z 555 0 0 0 4 2
Al1_7_555 Al1 7_555 7 -x+1/2,-y+1/2,-z 555 0 0 0 4 2
Al2_2_555 Al2 2_555 2 -x,y,-z+1/2 555 0 0 0 8 1
Al2_3_555 Al2 3_555 3 -x,-y,-z 555 0 0 0 8 1
Al2_4_555 Al2 4_555 4 x,-y,z+1/2 555 0 0 0 8 1
Al2_5_555 Al2 5_555 5 x+1/2,y+1/2,z 555 0 0 0 8 1
Al2_6_555 Al2 6_555 6 -x+1/2,y+1/2,-z+1/2 555 0 0 0 8 1
Al2_7_555 Al2 7_555 7 -x+1/2,-y+1/2,-z 555 0 0 0 8 1
Al2_8_555 Al2 8_555 8 x+1/2,-y+1/2,z+1/2 555 0 0 0 8 1
Ca1_3_555 Ca1 3_555 3 -x,-y,-z 555 0 0 0 4 2
Ca1_5_555 Ca1 5_555 5 x+1/2,y+1/2,z 555 0 0 0 4 2
Ca1_7_555 Ca1 7_555 7 -x+1/2,-y+1/2,-z 555 0 0 0 4 2
Fe1_3_555 Fe1 3_555 3 -x,-y,-z 555 0 0 0 4 2
Fe1_5_555 Fe1 5_555 5 x+1/2,y+1/2,z 555 0 0 0 4 2
Fe1_7_555 Fe1 7_555 7 -x+1/2,-y+1/2,-z 555 0 0 0 4 2
Fe2_3_555 Fe2 3_555 3 -x,-y,-z 555 0 0 0 4 2
Fe2_5_555 Fe2 5_555 5 x+1/2,y+1/2,z 555 0 0 0 4 2
Fe2_7_555 Fe2 7_555 7 -x+1/2,-y+1/2,-z 555 0 0 0 4 2
Mg1_3_555 Mg1 3_555 3 -x,-y,-z 555 0 0 0 4 2
Mg1_5_555 Mg1 5_555 5 x+1/2,y+1/2,z 555 0 0 0 4 2
Mg1_7_555 Mg1 7_555 7 -x+1/2,-y+1/2,-z 555 0 0 0 4 2
Mg2_3_555 Mg2 3_555 3 -x,-y,-z 555 0 0 0 4 2
Mg2_5_555 Mg2 5_555 5 x+1/2,y+1/2,z 555 0 0 0 4 2
Mg2_7_555 Mg2 7_555 7 -x+1/2,-y+1/2,-z 555 0 0 0 4 2
Na1_3_555 Na1 3_555 3 -x,-y,-z 555 0 0 0 4 2
Na1_5_555 Na1 5_555 5 x+1/2,y+1/2,z 555 0 0 0 4 2
Na1_7_555 Na1 7_555 7 -x+1/2,-y+1/2,-z 555 0 0 0 4 2
Si1_2_555 Si1 2_555 2 -x,y,-z+1/2 555 0 0 0 8 1
Si1_3_555 Si1 3_555 3 -x,-y,-z 555 0 0 0 8 1
Si1_4_555 Si1 4_555 4 x,-y,z+1/2 555 0 0 0 8 1
Si1_5_555 Si1 5_555 5 x+1/2,y+1/2,z 555 0 0 0 8 1
Si1_6_555 Si1 6_555 6 -x+1/2,y+1/2,-z+1/2 555 0 0 0 8 1
Si1_7_555 Si1 7_555 7 -x+1/2,-y+1/2,-z 555 0 0 0 8 1
Si1_8_555 Si1 8_555 8 x+1/2,-y+1/2,z+1/2 555 0 0 0 8 1
Ti1_2_555 Ti1 2_555 2 -x,y,-z+1/2 555 0 0 0 8 1
Ti1_3_555 Ti1 3_555 3 -x,-y,-z 555 0 0 0 8 1
Ti1_4_555 Ti1 4_555 4 x,-y,z+1/2 555 0 0 0 8 1
Ti1_5_555 Ti1 5_555 5 x+1/2,y+1/2,z 555 0 0 0 8 1
Ti1_6_555 Ti1 6_555 6 -x+1/2,y+1/2,-z+1/2 555 0 0 0 8 1
Ti1_7_555 Ti1 7_555 7 -x+1/2,-y+1/2,-z 555 0 0 0 8 1
Ti1_8_555 Ti1 8_555 8 x+1/2,-y+1/2,z+1/2 555 0 0 0 8 1
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
Al1 -x,y,-z+1/2
Ca1 -x,y,-z+1/2
Fe1 -x,y,-z+1/2
Fe2 -x,y,-z+1/2
Mg1 -x,y,-z+1/2
Mg2 -x,y,-z+1/2
Na1 -x,y,-z+1/2
Al1_3_555 -x,y,-z+1/2
Al1_5_555 -x,y,-z+1/2
Al1_7_555 -x,y,-z+1/2
Ca1_3_555 -x,y,-z+1/2
Ca1_5_555 -x,y,-z+1/2
Ca1_7_555 -x,y,-z+1/2
Fe1_3_555 -x,y,-z+1/2
Fe1_5_555 -x,y,-z+1/2
Fe1_7_555 -x,y,-z+1/2
Fe2_3_555 -x,y,-z+1/2
Fe2_5_555 -x,y,-z+1/2
Fe2_7_555 -x,y,-z+1/2
Mg1_3_555 -x,y,-z+1/2
Mg1_5_555 -x,y,-z+1/2
Mg1_7_555 -x,y,-z+1/2
Mg2_3_555 -x,y,-z+1/2
Mg2_5_555 -x,y,-z+1/2
Mg2_7_555 -x,y,-z+1/2
Na1_3_555 -x,y,-z+1/2
Na1_5_555 -x,y,-z+1/2
Na1_7_555 -x,y,-z+1/2
