data_CsTmI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.7
_cell_length_b   12.15
_cell_length_c   8.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTmI3
_chemical_formula_sum   'Cs4 Tm4 I12'
_cell_volume   880.11
_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  0.78  0.04  0.25  1.0
  Cs  Cs1  1  0.93  0.11  0.08  1.0
  Cs  Cs2  1  0.57  0.11  0.41  1.0
  Cs  Cs3  1  0.13  0.04  0.92  1.0
  Tm  Tm4  1  0.0  0.0  0.0  1.0
  Tm  Tm5  1  0.35  0.0  0.16  1.0
  Tm  Tm6  1  0.0  0.07  0.0  1.0
  Tm  Tm7  1  0.35  0.07  0.16  1.0
  I  I8  1  0.89  0.31  0.38  1.0
  I  I9  1  0.81  0.84  0.95  1.0
  I  I10  1  0.46  0.84  0.54  1.0
  I  I11  1  0.81  0.38  0.95  1.0
  I  I12  1  0.24  0.31  0.79  1.0
  I  I13  1  0.89  0.76  0.38  1.0
  I  I14  1  0.24  0.76  0.79  1.0
  I  I15  1  0.46  0.38  0.54  1.0
  I  I16  1  0.33  0.04  0.66  1.0
  I  I17  1  0.37  0.11  0.66  1.0
  I  I18  1  0.02  0.11  0.5  1.0
  I  I19  1  0.69  0.04  0.83  1.0

data_CsTmI3
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.33
_cell_length_b   8.7
_cell_length_c   12.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsTmI3
_chemical_formula_sum   'Cs4 Tm4 I12'
_cell_volume   880.11
_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  0.08  0.93  0.11  1.0
  Cs  Cs1  1  0.25  0.78  0.04  1.0
  Cs  Cs2  1  0.41  0.57  0.11  1.0
  Cs  Cs3  1  0.92  0.13  0.04  1.0
  Tm  Tm4  1  -0.0  0.0  0.07  1.0
  Tm  Tm5  1  0.0  0.0  0.0  1.0
  Tm  Tm6  1  0.16  0.35  0.0  1.0
  Tm  Tm7  1  0.16  0.35  0.07  1.0
  I  I8  1  0.38  0.89  0.31  1.0
  I  I9  1  0.38  0.89  0.76  1.0
  I  I10  1  0.5  0.02  0.11  1.0
  I  I11  1  0.54  0.46  0.38  1.0
  I  I12  1  0.54  0.46  0.84  1.0
  I  I13  1  0.66  0.33  0.04  1.0
  I  I14  1  0.66  0.37  0.11  1.0
  I  I15  1  0.79  0.24  0.31  1.0
  I  I16  1  0.79  0.24  0.76  1.0
  I  I17  1  0.83  0.69  0.04  1.0
  I  I18  1  0.95  0.81  0.38  1.0
  I  I19  1  0.95  0.81  0.84  1.0

Cs Cs Cs Cs Tm Tm Tm Tm I I I I I I I I I I I I