data_[Cu4Ni4Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.6224]
_cell_length_b [3.4182]
_cell_length_c [12.7097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CuNiSe2]
_chemical_formula_sum '[Cu4 Ni4 Se8]'
_cell_volume [287.7042]
_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
[
  Cu  Cu0  4  0.0822  0.2500  0.6359  1
  Ni  Ni1  4  0.0642  0.7500  0.9169  1
  Se  Se2  4  0.0654  0.7500  0.1917  1
  Se  Se3  4  0.2176  0.7500  0.4807  1
]