data_[Ni2P4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [6.1835]
_cell_length_b [10.7134]
_cell_length_c [7.5320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5267]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ni(PSe3)2]
_chemical_formula_sum '[Ni2 P4 Se12]'
_cell_volume [483.0142]
_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
[
  Ni  Ni0  2  0.0000  0.6667  0.5000  1.0
  P  P1  4  0.0458  0.0001  0.6496  1.0
  Se  Se2  4  0.2101  0.8152  0.7239  1.0
  Se  Se3  4  0.2200  0.5217  0.7238  1.0
  Se  Se4  4  0.2244  0.6630  0.2757  1.0
]