data_[Cu2Ni6O8]
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 [5.8628]
_cell_length_b [8.8745]
_cell_length_c [2.9315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CuNi3O4]
_chemical_formula_sum '[Cu2 Ni6 O8]'
_cell_volume [152.5243]
_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  0.0000  0.0000  1.0
  Ni  Ni1  4  0.2500  0.2500  0.5000  1.0
  Ni  Ni2  2  0.0000  0.5000  0.0000  1.0
  O  O3  4  0.0000  0.2724  0.0000  1.0
  O  O4  4  0.2366  0.0000  0.5000  1.0
]