scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'Al1', 'Si1' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'Al2', 'Si2' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'Al3', 'Si3' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'Al4', 'Si4' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'Al5', 'Si5' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'Al6', 'Si6' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'Al7', 'Si7' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'Al8', 'Si8' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'Al9', 'Si9' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'Al10', 'Si10' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'Al11', 'Si11' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'Al12', 'Si12' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'F1', 'O-H1' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'F2', 'O-H2' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'F3', 'O-H3' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'F4', 'O-H4' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'F5', 'O-H5' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, atoms 'F6', 'O-H6' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_015.inp data_9000025: NOTE, 18 site(s) were marked as disorder assemblies.
data_9000025
loop_
_publ_author_name
'Hendricks, S. B.'
'Jefferson, M. E.'
_publ_section_title
;
 Polymorphism of the micas with optical measurements
;
_journal_name_full               'American Mineralogist'
_journal_page_first              729
_journal_page_last               771
_journal_volume                  24
_journal_year                    1939
_chemical_formula_sum            'Al F H K Mg3 O11 Si3'
_chemical_name_mineral           Biotite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   5.3
_cell_length_b                   5.3
_cell_length_c                   60.0
_cell_volume                     1459.599
_exptl_crystal_density_diffrn    2.862
_[local]_cod_chemical_formula_sum_orig 'K Mg3 (Si3 Al) O11 (F H)'
_cod_database_code               9000025
_cod_depositor_comments
;
  Removing trailing zeroes from _atom_site_occupancy.

  Andrius Merkys
  2014-01-24

  The following automatic conversions were performed:

  Atoms 'Al1', 'Si1' were marked as alternatives.
  Atoms 'Al2', 'Si2' were marked as alternatives.
  Atoms 'Al3', 'Si3' were marked as alternatives.
  Atoms 'Al4', 'Si4' were marked as alternatives.
  Atoms 'Al5', 'Si5' were marked as alternatives.
  Atoms 'Al6', 'Si6' were marked as alternatives.
  Atoms 'Al7', 'Si7' were marked as alternatives.
  Atoms 'Al8', 'Si8' were marked as alternatives.
  Atoms 'Al9', 'Si9' were marked as alternatives.
  Atoms 'Al10', 'Si10' were marked as alternatives.
  Atoms 'Al11', 'Si11' were marked as alternatives.
  Atoms 'Al12', 'Si12' were marked as alternatives.
  Atoms 'F1', 'O-H1' were marked as alternatives.
  Atoms 'F2', 'O-H2' were marked as alternatives.
  Atoms 'F3', 'O-H3' were marked as alternatives.
  Atoms 'F4', 'O-H4' were marked as alternatives.
  Atoms 'F5', 'O-H5' were marked as alternatives.
  Atoms 'F6', 'O-H6' were marked as alternatives.

  Automatic conversion script
  Id: <script_name> <revision_nr> <date> <time> <author> 
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 0.00000 0.16670 0.08250 1 . .
K2 0.33330 0.16670 0.24920 1 . .
K3 0.33330 0.50000 0.41580 1 . .
Mg1 0.33330 0.16670 0.00000 1 . .
Mg2 0.00000 0.50000 0.00000 1 . .
Mg3 0.33330 0.16670 0.50000 1 . .
Mg4 0.00000 0.50000 0.50000 1 . .
Mg5 0.00000 0.83330 0.16670 1 . .
Mg6 0.66670 0.16670 0.16670 1 . .
Mg7 0.33330 0.50000 0.18370 1 . .
Mg8 0.00000 0.16670 0.50000 1 . .
Mg9 0.33330 0.83330 0.33330 1 . .
Mg10 0.66670 0.50000 0.35030 1 . .
Si1 0.33330 0.83330 0.04400 0.75 A 1
Si2 0.66670 0.50000 0.04400 0.75 B 1
Si3 0.00000 0.16670 0.54400 0.75 C 1
Si4 0.33330 0.83330 0.54400 0.75 D 1
Si5 0.66670 0.83330 0.21070 0.75 E 1
Si6 0.00000 0.50000 0.21070 0.75 F 1
Si7 0.66670 0.50000 0.12270 0.75 G 1
Si8 0.33330 0.83330 0.12270 0.75 H 1
Si9 0.00000 0.83330 0.37730 0.75 I 1
Si10 0.66670 0.16670 0.37730 0.75 J 1
Si11 0.00000 0.50000 0.28930 0.75 K 1
Si12 0.66670 0.83330 0.28930 0.75 L 1
Al1 0.33330 0.83330 0.04400 0.25 A 2
Al2 0.66670 0.50000 0.04400 0.25 B 2
Al3 0.00000 0.16670 0.54400 0.25 C 2
Al4 0.33330 0.83330 0.54400 0.25 D 2
Al5 0.66670 0.83330 0.21070 0.25 E 2
Al6 0.00000 0.50000 0.21070 0.25 F 2
Al7 0.66670 0.50000 0.12270 0.25 G 2
Al8 0.33330 0.83330 0.12270 0.25 H 2
Al9 0.00000 0.83330 0.37730 0.25 I 2
Al10 0.66670 0.16670 0.37730 0.25 J 2
Al11 0.00000 0.50000 0.28930 0.25 K 2
Al12 0.66670 0.83330 0.28930 0.25 L 2
O1 0.33330 0.83330 0.01700 1 . .
O2 0.66670 0.50000 0.01700 1 . .
O3 0.00000 0.66670 0.05300 1 . .
O4 0.50000 0.66670 0.05300 1 . .
O5 0.50000 0.16670 0.05300 1 . .
O6 0.00000 0.16670 0.51700 1 . .
O7 0.33330 0.83330 0.51700 1 . .
O8 0.16670 0.00000 0.55300 1 . .
O9 0.66670 0.00000 0.55300 1 . .
O10 0.16670 0.50000 0.55300 1 . .
O11 0.66670 0.83330 0.18370 1 . .
O12 0.00000 0.50000 0.18370 1 . .
O13 0.66670 0.50000 0.14970 1 . .
O14 0.33330 0.83330 0.14970 1 . .
O15 0.83330 0.66670 0.21970 1 . .
O16 0.83330 0.16670 0.21970 1 . .
O17 0.33330 0.66670 0.21970 1 . .
O18 0.00000 0.66670 0.11370 1 . .
O19 0.50000 0.66670 0.11370 1 . .
O20 0.50000 0.16670 0.11370 1 . .
O21 0.00000 0.83330 0.35030 1 . .
O22 0.66670 0.16670 0.35030 1 . .
O23 0.00000 0.50000 0.31630 1 . .
O24 0.66670 0.83330 0.31630 1 . .
O25 0.83330 0.00000 0.38630 1 . .
O26 0.33330 0.00000 0.38630 1 . .
O27 0.83330 0.50000 0.38630 1 . .
O28 0.83330 0.16670 0.28030 1 . .
O29 0.83330 0.66670 0.28030 1 . .
O30 0.33330 0.66670 0.28030 1 . .
O-H1 0.00000 0.16670 0.01700 0.5 M 1
O-H2 0.66670 0.50000 0.51700 0.5 N 1
O-H3 0.33330 0.16670 0.18370 0.5 O 1
O-H4 0.00000 0.16670 0.14970 0.5 P 1
O-H5 0.33330 0.50000 0.35030 0.5 Q 1
O-H6 0.33330 0.16670 0.31630 0.5 R 1
F1 0.00000 0.16670 0.01700 0.5 M 2
F2 0.66670 0.50000 0.51700 0.5 N 2
F3 0.33330 0.16670 0.18370 0.5 O 2
F4 0.00000 0.16670 0.14970 0.5 P 2
F5 0.33330 0.50000 0.35030 0.5 Q 2
F6 0.33330 0.16670 0.31630 0.5 R 2
