data_[Cs4Sr4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sr  0.9500  2.0000  1.3200
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.7445]
_cell_length_b [14.7216]
_cell_length_c [9.3595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5149]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CsSrI3]
_chemical_formula_sum '[Cs4 Sr4 I12]'
_cell_volume [1149.0271]
_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  2  0.0000  0.1674  0.5000  1.0
  Cs  Cs1  2  0.0000  0.8148  0.5000  1.0
  Sr  Sr2  2  0.0000  0.6403  0.0000  1.0
  Sr  Sr3  2  0.0000  0.9834  0.0000  1.0
  I  I4  4  0.2070  0.8110  0.1982  1.0
  I  I5  4  0.2397  0.9941  0.7863  1.0
  I  I6  4  0.2401  0.6279  0.7818  1.0
]