data_[Cu6Ni2O12]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [7.0026]
_cell_length_b [9.5353]
_cell_length_c [3.0175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Cu3NiO6]
_chemical_formula_sum '[Cu6 Ni2 O12]'
_cell_volume [201.4835]
_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  4  0.2500  0.2500  0.5000  1.0
  Cu  Cu1  2  0.0000  0.0000  0.0000  1.0
  Ni  Ni2  2  0.0000  0.5000  0.0000  1.0
  O  O3  8  0.1940  0.1274  0.0000  1.0
  O  O4  4  0.0000  0.3557  0.5000  1.0
]