data_CsCrI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26
_cell_length_b   14.14
_cell_length_c   7.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsCrI3
_chemical_formula_sum   'Cs4 Cr4 I12'
_cell_volume   817.11
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs4  1  0.0  0.74  0.75  1.0
  Cs  Cs5  1  0.13  0.81  0.75  1.0
  Cs  Cs6  1  0.13  0.33  0.25  1.0
  Cs  Cs7  1  0.0  0.4  0.25  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.13  0.07  0.0  1.0
  Cr  Cr2  1  0.0  0.0  0.5  1.0
  Cr  Cr3  1  0.13  0.07  0.5  1.0
  I  I8  1  0.02  0.18  0.53  1.0
  I  I9  1  0.11  0.25  0.53  1.0
  I  I10  1  0.13  0.86  0.75  1.0
  I  I11  1  0.0  0.93  0.75  1.0
  I  I12  1  0.24  0.18  0.97  1.0
  I  I13  1  0.15  0.25  0.97  1.0
  I  I14  1  0.11  0.89  0.03  1.0
  I  I15  1  0.02  0.96  0.03  1.0
  I  I16  1  0.0  0.21  0.25  1.0
  I  I17  1  0.13  0.28  0.25  1.0
  I  I18  1  0.15  0.89  0.47  1.0
  I  I19  1  0.24  0.96  0.47  1.0

data_CsCrI3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.0
_cell_length_b   8.26
_cell_length_c   14.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsCrI3
_chemical_formula_sum   'Cs4 Cr4 I12'
_cell_volume   817.11
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Cs  Cs0  1  0.25  -0.0  0.4  1.0
  Cs  Cs1  1  0.25  0.13  0.33  1.0
  Cs  Cs2  1  0.75  -0.0  0.74  1.0
  Cs  Cs3  1  0.75  0.13  0.81  1.0
  Cr  Cr4  1  0.0  0.0  0.0  1.0
  Cr  Cr5  1  0.0  0.13  0.07  1.0
  Cr  Cr6  1  0.5  0.0  0.0  1.0
  Cr  Cr7  1  0.5  0.13  0.07  1.0
  I  I8  1  0.03  0.02  0.96  1.0
  I  I9  1  0.03  0.11  0.89  1.0
  I  I10  1  0.25  -0.0  0.21  1.0
  I  I11  1  0.25  0.13  0.28  1.0
  I  I12  1  0.47  0.15  0.89  1.0
  I  I13  1  0.47  0.24  0.96  1.0
  I  I14  1  0.53  0.02  0.18  1.0
  I  I15  1  0.53  0.11  0.25  1.0
  I  I16  1  0.75  -0.0  0.93  1.0
  I  I17  1  0.75  0.13  0.86  1.0
  I  I18  1  0.97  0.15  0.25  1.0
  I  I19  1  0.97  0.24  0.18  1.0

Cs Cs Cs Cs Cr Cr Cr Cr I I I I I I I I I I I I