data_[Ce12P4Se8]
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/c]
_cell_length_a [7.2370]
_cell_length_b [12.4945]
_cell_length_c [7.2019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5053]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ce3PSe2]
_chemical_formula_sum '[Ce12 P4 Se8]'
_cell_volume [613.8467]
_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
[
  Ce  Ce0  8  0.2362  0.4209  0.4986  1
  Ce  Ce1  4  0.2500  0.2500  0.0000  1
  P  P2  4  0.0000  0.4140  0.7500  1
  Se  Se3  4  0.0000  0.0829  0.7500  1
  Se  Se4  4  0.0000  0.2468  0.2500  1
]