scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_012.inp data_9000087: NOTE, atoms 'Al1', 'Si1' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_012.inp data_9000087: NOTE, atoms 'Al2', 'Si2' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_012.inp data_9000087: NOTE, atoms 'Fe', 'Mg', 'Ti' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_012.inp data_9000087: NOTE, atoms 'Ca', 'Fe' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_012.inp data_9000087: NOTE, atoms 'Ca1', 'Ce1', 'La1', 'Na1', 'Th1', 'Y1' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_012.inp data_9000087: NOTE, atoms 'Ca2', 'Ce2', 'La2', 'Na2', 'Th2', 'Y2' were marked as alternatives.
scripts/cif_mark_disorder: tests/cases/cif_mark_disorder_012.inp data_9000087: NOTE, 6 site(s) were marked as disorder assemblies.
data_9000087
loop_
_publ_author_name
'Gottardi, G.'
_publ_section_title
;
 The crystal structure of perrierite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1
_journal_page_last               14
_journal_volume                  45
_journal_year                    1960
_chemical_formula_sum
;Al0.16 Ca0.872 Ce2.312 Fe0.87 La0.5 Mg0.24 Na0.312 O22 Si3.84 Th0.192 Ti3.48
 Y0.16
;
_chemical_name_mineral           Perrierite-(Ce)
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.47
_cell_angle_gamma                90
_cell_length_a                   13.61
_cell_length_b                   5.62
_cell_length_c                   11.63
_cell_volume                     815.964
_exptl_crystal_density_diffrn    4.801
_[local]_cod_chemical_formula_sum_orig
'(Si3.84 Al.16) Ti3.48 Fe.87 Mg.24 Ca.872 Ce2.312 La.5 Y.16 Th.192 Na.312 O22'
_cod_original_cell_volume        815.963
_cod_database_code               9000087
_cod_depositor_comments
;
  The following automatic conversions were performed:

  Atoms 'Al1', 'Si1' were marked as alternatives.
  Atoms 'Al2', 'Si2' were marked as alternatives.
  Atoms 'Fe', 'Mg', 'Ti' were marked as alternatives.
  Atoms 'Ca', 'Fe' were marked as alternatives.
  Atoms 'Ca1', 'Ce1', 'La1', 'Na1', 'Th1', 'Y1' were marked as alternatives.
  Atoms 'Ca2', 'Ce2', 'La2', 'Na2', 'Th2', 'Y2' were marked as alternatives.

  Automatic conversion script
  Id: <script_name> <revision_nr> <date> <time> <author> 
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 0.40850 0.00000 0.73400 0.00823 A 1
Al1 0.40850 0.00000 0.73400 0.00823 A 2
Si2 0.16150 0.00000 0.54600 0.00823 B 1
Al2 0.16150 0.00000 0.54600 0.00823 B 2
Ti 0.00000 0.25000 0.00000 0.00823 . .
Ti 0.27000 0.00000 0.00000 0.00823 C 1
Fe 0.27000 0.00000 0.00000 0.00823 C 2
Mg 0.27000 0.00000 0.00000 0.00823 C 3
Fe 0.00000 0.50000 0.50000 0.00823 D 1
Ca 0.00000 0.50000 0.50000 0.00823 D 2
Ce1 0.23800 0.00000 0.26600 0.00823 E 1
La1 0.23800 0.00000 0.26600 0.00823 E 2
Y1 0.23800 0.00000 0.26600 0.00823 E 3
Th1 0.23800 0.00000 0.26600 0.00823 E 4
Ca1 0.23800 0.00000 0.26600 0.00823 E 5
Na1 0.23800 0.00000 0.26600 0.00823 E 6
Ce2 0.04700 0.00000 0.74200 0.00823 F 1
La2 0.04700 0.00000 0.74200 0.00823 F 2
Y2 0.04700 0.00000 0.74200 0.00823 F 3
Th2 0.04700 0.00000 0.74200 0.00823 F 4
Ca2 0.04700 0.00000 0.74200 0.00823 F 5
Na2 0.04700 0.00000 0.74200 0.00823 F 6
O1 0.08500 0.25000 0.19400 0.00823 . .
O2 0.29100 0.25000 0.12300 0.00823 . .
O3 0.37450 0.25000 0.40000 0.00823 . .
O4 0.10300 0.00000 0.99700 0.00823 . .
O5 0.39700 0.00000 0.00300 0.00823 . .
O6 0.49200 0.00000 0.66000 0.00823 . .
O7 0.28600 0.00000 0.65700 0.00823 . .
O8 0.13850 0.00000 0.39900 0.00823 . .
