data_[Cu2Ni2Se4]
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 [P1]
_cell_length_a [3.6341]
_cell_length_b [6.1758]
_cell_length_c [6.5379]
_cell_angle_alpha [77.3133]
_cell_angle_beta [89.6501]
_cell_angle_gamma [74.2253]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuNiSe2]
_chemical_formula_sum '[Cu2 Ni2 Se4]'
_cell_volume [137.5325]
_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
[
  Cu  Cu0  1  0.1058  0.6165  0.4349  1.0
  Cu  Cu1  1  0.9911  0.4634  0.0931  1.0
  Ni  Ni2  1  0.2108  0.0173  0.2635  1.0
  Ni  Ni3  1  0.6824  0.1025  0.7124  1.0
  Se  Se4  1  0.0689  0.3523  0.7640  1.0
  Se  Se5  1  0.2832  0.8617  0.6426  1.0
  Se  Se6  1  0.5774  0.2699  0.3310  1.0
  Se  Se7  1  0.7799  0.8701  0.0920  1.0
]