data_[Cu2Ni2S2O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.3964]
_cell_length_b [4.9131]
_cell_length_c [6.0477]
_cell_angle_alpha [101.7139]
_cell_angle_beta [109.7133]
_cell_angle_gamma [96.6624]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CuNiSO]
_chemical_formula_sum '[Cu2 Ni2 S2 O2]'
_cell_volume [117.9742]
_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  0.0481  0.4729  0.0773  1
  Cu  Cu1  1  0.2643  0.0803  0.4509  1
  Ni  Ni2  1  0.5175  0.8364  0.9299  1
  Ni  Ni3  1  0.8228  0.6149  0.4497  1
  S  S4  1  0.4308  0.2454  0.1895  1
  S  S5  1  0.6660  0.4328  0.7129  1
  O  O6  1  0.1692  0.9036  0.6756  1
  O  O7  1  0.8899  0.7954  0.2038  1
]