data_[Cs6In2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [12.3771]
_cell_length_b [10.2622]
_cell_length_c [7.2709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cs3InBr4]
_chemical_formula_sum '[Cs6 In2 Br8]'
_cell_volume [923.5209]
_cell_formula_units_Z [2]
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  4  0.2465  0.6726  0.0546  1.0
  Cs  Cs1  2  0.0000  0.8434  0.5555  1.0
  In  In2  2  0.0000  0.1777  0.0484  1.0
  Br  Br3  4  0.2420  0.3214  0.0545  1.0
  Br  Br4  2  0.0000  0.1820  0.6382  1.0
  Br  Br5  2  0.0000  0.8613  0.0550  1.0
]