data_[Cs4In4Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [7.3460]
_cell_length_b [11.7326]
_cell_length_c [7.2462]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [CsInSe2]
_chemical_formula_sum '[Cs4 In4 Se8]'
_cell_volume [624.5338]
_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  4  0.0149  0.6235  0.5483  1.0
  In  In1  4  0.0403  0.8745  0.9952  1.0
  Se  Se2  4  0.0195  0.9223  0.6368  1.0
  Se  Se3  4  0.1145  0.3221  0.5695  1.0
]