data_[Ce8P2Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.3505]
_cell_length_b [4.2442]
_cell_length_c [8.3467]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ce4PSe5]
_chemical_formula_sum '[Ce8 P2 Se10]'
_cell_volume [619.5606]
_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
[
  Ce  Ce0  4  0.0020  0.0000  0.2507  1.0
  Ce  Ce1  4  0.1730  0.5000  0.1207  1.0
  P  P2  2  0.0000  0.5000  0.0000  1.0
  Se  Se3  4  0.1645  0.0000  0.3439  1.0
  Se  Se4  4  0.1648  0.0000  0.8690  1.0
  Se  Se5  2  0.0000  0.5000  0.5000  1.0
]