data_CuNi3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.94
_cell_length_b   9.94
_cell_length_c   9.94
_cell_angle_alpha   17.29
_cell_angle_beta   17.29
_cell_angle_gamma   17.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuNi3O4
_chemical_formula_sum   'Cu1 Ni3 O4'
_cell_volume   75.61
_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  0.0  0.0  0.68  1.0
  Ni  Ni1  1  0.0  0.0  0.02  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.34  1.0
  O  O4  1  0.0  0.0  0.35  1.0
  O  O5  1  0.0  0.0  0.73  1.0
  O  O6  1  0.0  0.0  0.63  1.0
  O  O7  1  0.0  0.0  0.01  1.0

data_CuNi3O4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.17
_cell_length_b   2.99
_cell_length_c   9.94
_cell_angle_alpha   90.0
_cell_angle_beta   100.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CuNi3O4
_chemical_formula_sum   'Cu2 Ni6 O8'
_cell_volume   151.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.32  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  Ni  Ni2  2  0.0  0.0  0.66  1.0
  Ni  Ni3  2  0.0  0.0  0.98  1.0
  O  O4  2  0.0  0.0  0.27  1.0
  O  O5  2  0.0  0.0  0.37  1.0
  O  O6  2  0.0  0.0  0.65  1.0
  O  O7  2  0.0  0.0  0.99  1.0

Cu Ni Ni Ni O O O O