data_[Cu1Ni2Se4]
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 [P-1]
_cell_length_a [3.8309]
_cell_length_b [6.0389]
_cell_length_c [6.2189]
_cell_angle_alpha [65.6259]
_cell_angle_beta [84.3926]
_cell_angle_gamma [78.5278]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu(NiSe2)2]
_chemical_formula_sum '[Cu1 Ni2 Se4]'
_cell_volume [128.4098]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.0000  1.0
  Ni  Ni1  2  0.3554  0.4597  0.2990  1.0
  Se  Se2  2  0.1150  0.7348  0.4762  1.0
  Se  Se3  2  0.4290  0.2430  0.0508  1.0
]