data_[Cs4P4Se8]
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 [P2_1/c]
_cell_length_a [6.7892]
_cell_length_b [7.2800]
_cell_length_c [13.9011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CsPSe2]
_chemical_formula_sum '[Cs4 P4 Se8]'
_cell_volume [633.5505]
_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  0.2170  0.1392  0.1843  1.0
  P  P1  4  0.2635  0.6007  0.9816  1.0
  Se  Se2  4  0.2017  0.6382  0.1266  1.0
  Se  Se3  4  0.3727  0.2013  0.4691  1.0
]