data_[Cu2Ni2S4]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.3327]
_cell_length_b [6.2813]
_cell_length_c [5.8956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CuNiS2]
_chemical_formula_sum '[Cu2 Ni2 S4]'
_cell_volume [123.4168]
_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  2  0.0000  0.5988  0.0818  1.0
  Ni  Ni1  2  0.0000  0.1686  0.1280  1.0
  S  S2  2  0.0000  0.6400  0.4603  1.0
  S  S3  2  0.0000  0.8986  0.8721  1.0
]