data_[Cs12P4Se16]
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 [Pnma]
_cell_length_a [10.0743]
_cell_length_b [12.1299]
_cell_length_c [10.0306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs3PSe4]
_chemical_formula_sum '[Cs12 P4 Se16]'
_cell_volume [1225.7370]
_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  8  0.0352  0.5401  0.7954  1
  Cs  Cs1  4  0.1567  0.2500  0.5952  1
  P  P2  4  0.2244  0.2500  0.0220  1
  Se  Se3  8  0.1718  0.5995  0.4548  1
  Se  Se4  4  0.0214  0.2500  0.9361  1
  Se  Se5  4  0.2152  0.2500  0.2418  1
]