data_[Cs6P2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [7.4103]
_cell_length_b [10.7740]
_cell_length_c [8.1275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Cs3PSe4]
_chemical_formula_sum '[Cs6 P2 Se8]'
_cell_volume [648.8842]
_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  0.0000  0.2494  0.5834  1.0
  Cs  Cs1  2  0.0000  0.0000  0.9833  1.0
  P  P2  2  0.0000  0.5000  0.9986  1.0
  Se  Se3  4  0.0000  0.3294  0.1556  1.0
  Se  Se4  4  0.2486  0.5000  0.8455  1.0
]