data_[Co4P4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  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 [6.2513]
_cell_length_b [10.7427]
_cell_length_c [6.7268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoPSe3]
_chemical_formula_sum '[Co4 P4 Se12]'
_cell_volume [430.2604]
_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
[
  Co  Co0  4  0.0000  0.3330  0.0000  1
  P  P1  4  0.0579  0.0000  0.1765  1
  Se  Se2  8  0.2361  0.3094  0.7815  1
  Se  Se3  4  0.1875  0.5000  0.2196  1
]