scripts/cif_molecule: tests/cases/cif_molecule_003.inp data_2000080: WARNING, atoms 'H1_1_455' and 'H1B*_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_003.inp data_2000080: WARNING, atoms 'H1B*_3_455' and 'H1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_003.inp data_2000080: WARNING, atoms 'O1B*_3_455' and 'O1' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_003.inp data_2000080: WARNING, atoms 'O1_1_455' and 'O1B*_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_003.inp data_2000080: WARNING, atoms 'H1_3_555' and 'H1B*' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_003.inp data_2000080: WARNING, atoms 'O1B*' and 'O1_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_003.inp data_2000080: WARNING, atoms 'O2B*_3_555' and 'O2' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_003.inp data_2000080: WARNING, atoms 'O2B*_1_455' and 'O2_3_555' are too close (distance = 0.0000) and are considered a bump.
scripts/cif_molecule: tests/cases/cif_molecule_003.inp data_2000080: WARNING, atoms 'O2_3_455' and 'O2B*' are too close (distance = 0.0000) and are considered a bump.
data_2000080_molecule_0
_[local]_cod_src_chemical_formula_sum 'C6 H17 N2 O8 P1'
_journal_volume                  44
_journal_year                    1988
_journal_page_first              1968
_journal_name_full               'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.'
loop_
_publ_author_name
M.T.Averbuch-Pouchot
A.Durif
J.C.Guitel
_diffrn_ambient_temperature      ?
_[local]_cod_src_refine_ls_R_factor_gt 0.032
_[local]_cod_src_refine_ls_wR_factor_gt 0.032
_cell_length_a                   14.442(7)
_cell_length_b                   10.352(6)
_cell_length_c                   9.062(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.08(4)
_cell_angle_gamma                90
_chemical_formula_sum            'H6 O8 P'
_cod_data_source_file            cif_molecule_003.inp
_cod_data_source_block           2000080
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 15
_cod_molecule_is_polymer         no
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
O2 O 0.0376 0.5051 0.6553
P1 P 0.0000 0.4198 0.7500
H1B* H 0.1070 0.2440 0.9030
O1B* O 0.0926 0.3417 0.8798
H1_1_455 H -0.1070 0.2440 0.5970
H1_3_555 H 0.1070 0.2440 0.9030
O1_1_455 O -0.0926 0.3417 0.6202
O1_3_555 O 0.0926 0.3417 0.8798
O2_3_455 O -0.0376 0.5051 0.8447
H2?_6_555 H 0.0060 0.4980 0.5580
H2?_8_455 H -0.0060 0.4980 0.9420
H1B*_3_455 H -0.1070 0.2440 0.5970
O1B*_3_455 O -0.0926 0.3417 0.6202
O2B*_1_455 O -0.0376 0.5051 0.8447
O2B*_3_555 O 0.0376 0.5051 0.6553
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
O2 O2 1_555 1 x,y,z 555 0 0 0 8 1
P1 P1 1_555 1 x,y,z 555 0 0 0 4 2
H1B* H1B* 1_555 1 x,y,z 555 0 0 0 8 1
O1B* O1B* 1_555 1 x,y,z 555 0 0 0 8 1
H1_1_455 H1 1_455 1 x,y,z 455 -1 0 0 8 1
H1_3_555 H1 3_555 3 -x,y,-z+1/2 555 0 0 0 8 1
O1_1_455 O1 1_455 1 x,y,z 455 -1 0 0 8 1
O1_3_555 O1 3_555 3 -x,y,-z+1/2 555 0 0 0 8 1
O2_3_455 O2 3_455 3 -x,y,-z+1/2 455 -1 0 0 8 1
H2?_6_555 H2? 6_555 6 -x+1/2,-y+1/2,-z 555 0 0 0 8 1
H2?_8_455 H2? 8_455 8 x+1/2,-y+1/2,z+1/2 455 -1 0 0 8 1
H1B*_3_455 H1B* 3_455 3 -x,y,-z+1/2 455 -1 0 0 8 1
O1B*_3_455 O1B* 3_455 3 -x,y,-z+1/2 455 -1 0 0 8 1
O2B*_1_455 O2B* 1_455 1 x,y,z 455 -1 0 0 8 1
O2B*_3_555 O2B* 3_555 3 -x,y,-z+1/2 555 0 0 0 8 1
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
P1 -x,y,-z+1/2
data_2000080_molecule_1
_[local]_cod_src_chemical_formula_sum 'C6 H17 N2 O8 P1'
_journal_volume                  44
_journal_year                    1988
_journal_page_first              1968
_journal_name_full               'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.'
loop_
_publ_author_name
M.T.Averbuch-Pouchot
A.Durif
J.C.Guitel
_diffrn_ambient_temperature      ?
_[local]_cod_src_refine_ls_R_factor_gt 0.032
_[local]_cod_src_refine_ls_wR_factor_gt 0.032
_cell_length_a                   14.442(7)
_cell_length_b                   10.352(6)
_cell_length_c                   9.062(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.08(4)
_cell_angle_gamma                90
_chemical_formula_sum            'C3 H7 N O2'
_cod_data_source_file            cif_molecule_003.inp
_cod_data_source_block           2000080
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 15
_cod_molecule_is_polymer         no
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
C1 C 0.6761 0.4367 0.5708
C2 C 0.5987 0.6589 0.5017
C3 C 0.6993 0.5806 0.5782
H3 H 0.7840 0.7040 0.7720
H4 H 0.7280 0.6020 0.8140
H5 H 0.8320 0.5770 0.8050
H6 H 0.7360 0.5950 0.5160
H7 H 0.5570 0.6320 0.5610
H8 H 0.5570 0.6260 0.4090
H9 H 0.6090 0.7450 0.5040
N1 N 0.7675 0.6178 0.7565
O3 O 0.6920 0.3803 0.6997
O4 O 0.6385 0.3881 0.4234
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
C1 C1 1_555 1 x,y,z 555 0 0 0 8 1
C2 C2 1_555 1 x,y,z 555 0 0 0 8 1
C3 C3 1_555 1 x,y,z 555 0 0 0 8 1
H3 H3 1_555 1 x,y,z 555 0 0 0 8 1
H4 H4 1_555 1 x,y,z 555 0 0 0 8 1
H5 H5 1_555 1 x,y,z 555 0 0 0 8 1
H6 H6 1_555 1 x,y,z 555 0 0 0 8 1
H7 H7 1_555 1 x,y,z 555 0 0 0 8 1
H8 H8 1_555 1 x,y,z 555 0 0 0 8 1
H9 H9 1_555 1 x,y,z 555 0 0 0 8 1
N1 N1 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
O4 O4 1_555 1 x,y,z 555 0 0 0 8 1
