data_RbCrI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.14
_cell_length_b   8.14
_cell_length_c   14.47
_cell_angle_alpha   95.22
_cell_angle_beta   95.22
_cell_angle_gamma   60.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCrI3
_chemical_formula_sum   'Rb4 Cr4 I12'
_cell_volume   826.03
_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
  Rb  Rb0  1  0.36  0.12  0.69  1.0
  Rb  Rb1  1  0.2  0.12  0.7  1.0
  Rb  Rb2  1  0.18  0.38  0.48  1.0
  Rb  Rb3  1  0.38  0.38  0.91  1.0
  Cr  Cr4  1  0.91  0.2  0.8  1.0
  Cr  Cr5  1  0.65  0.2  0.59  1.0
  Cr  Cr6  1  0.28  0.47  0.19  1.0
  Cr  Cr7  1  0.04  0.05  0.0  1.0
  I  I8  1  0.1  0.18  0.36  1.0
  I  I9  1  0.46  0.18  0.03  1.0
  I  I10  1  0.21  0.4  0.84  1.0
  I  I11  1  0.35  0.4  0.55  1.0
  I  I12  1  0.93  0.4  0.67  1.0
  I  I13  1  0.63  0.4  0.72  1.0
  I  I14  1  0.76  0.87  0.53  1.0
  I  I15  1  0.8  0.87  0.86  1.0
  I  I16  1  0.04  0.65  0.75  1.0
  I  I17  1  0.52  0.65  0.64  1.0
  I  I18  1  0.72  0.11  0.49  1.0
  I  I19  1  0.84  0.11  0.9  1.0

data_RbCrI3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.14
_cell_length_b   8.14
_cell_length_c   14.47
_cell_angle_alpha   84.78
_cell_angle_beta   84.78
_cell_angle_gamma   60.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCrI3
_chemical_formula_sum   'Rb4 Cr4 I12'
_cell_volume   826.03
_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
  Rb  Rb0  1  0.62  0.62  0.91  1.0
  Rb  Rb1  1  0.64  0.88  0.69  1.0
  Rb  Rb2  1  0.8  0.88  0.7  1.0
  Rb  Rb3  1  0.82  0.62  0.48  1.0
  Cr  Cr4  1  0.09  0.8  0.8  1.0
  Cr  Cr5  1  0.35  0.8  0.59  1.0
  Cr  Cr6  1  0.72  0.53  0.19  1.0
  Cr  Cr7  1  0.96  0.95  0.0  1.0
  I  I8  1  0.07  0.6  0.67  1.0
  I  I9  1  0.16  0.89  0.9  1.0
  I  I10  1  0.2  0.13  0.86  1.0
  I  I11  1  0.24  0.13  0.53  1.0
  I  I12  1  0.28  0.89  0.49  1.0
  I  I13  1  0.37  0.6  0.72  1.0
  I  I14  1  0.48  0.35  0.64  1.0
  I  I15  1  0.54  0.82  0.03  1.0
  I  I16  1  0.65  0.6  0.55  1.0
  I  I17  1  0.79  0.6  0.84  1.0
  I  I18  1  0.9  0.82  0.36  1.0
  I  I19  1  0.96  0.35  0.75  1.0

Rb Rb Rb Rb Cr Cr Cr Cr I I I I I I I I I I I I