scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_005.inp data_9000019: NOTE, atoms 'Fe', 'Si' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_005.inp data_9000019: NOTE, atoms 'O-H1', 'O1' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_005.inp data_9000019: NOTE, 2 site(s) were marked as disorder assemblies.
data_9000019
loop_
_publ_author_name
'Hendricks, S. B.'
_publ_section_title
;
 Random structures of layer minerals as illustrated by cronstedtite
 (2FeO.Fe2O3.SiO2.2H2O). Possible iron content of kaolin
;
_journal_name_full               'American Mineralogist'
_journal_page_first              529
_journal_page_last               539
_journal_volume                  24
_journal_year                    1939
_chemical_formula_sum            'Fe1.4 H1.667 O4.001 Si0.5'
_chemical_name_mineral           Cronstedtite
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.16
_cell_length_b                   3.16
_cell_length_c                   21.25
_cell_volume                     183.765
_exptl_crystal_density_diffrn    4.281
_[local]_cod_cif_authors_sg_H-M  'R 3'
_[local]_cod_chemical_formula_sum_orig 'Si.5 Fe1.4 O4.001 H1.667'
_cod_database_code               9000019
_cod_depositor_comments
;
  The following automatic conversions were performed:

  Atoms 'Fe', 'Si' were marked as alternatives.
  Atoms 'O-H1', 'O1' were marked as alternatives.

  Automatic conversion script
  Id: <script_name> <revision_nr> <date> <time> <author> 
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
Si 0.00000 0.00000 0.03000 0.50000 A 1
Fe 0.00000 0.00000 0.03000 0.50000 A 2
Fe 0.00000 0.00000 0.83000 0.90000 . .
O1 0.00000 0.00000 0.11000 0.33300 B 1
O-H1 0.00000 0.00000 0.11000 0.66700 B 2
O-H2 0.00000 0.00000 0.54000 1.00000 . .
O2 0.50000 0.00000 0.00000 0.66700 . .
