# generated using pymatgen
data_Cu2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11243588
_cell_length_b   6.11243588
_cell_length_c   5.35293903
_cell_angle_alpha   65.20079673
_cell_angle_beta   65.20079673
_cell_angle_gamma   104.70560990
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2NiO4
_chemical_formula_sum   'Cu4 Ni2 O8'
_cell_volume   140.62132877
_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  0.50000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni4  1  0.08310500  0.91689500  0.75000000  1.0
  Ni  Ni5  1  0.91689500  0.08310500  0.25000000  1.0
  O  O6  1  0.15967000  0.48631800  0.13354800  1.0
  O  O7  1  0.48631800  0.15967000  0.63354800  1.0
  O  O8  1  0.27986200  0.11659300  0.22287300  1.0
  O  O9  1  0.11659300  0.27986200  0.72287300  1.0
  O  O10  1  0.88340700  0.72013800  0.27712700  1.0
  O  O11  1  0.72013800  0.88340700  0.77712700  1.0
  O  O12  1  0.51368200  0.84033000  0.36645200  1.0
  O  O13  1  0.84033000  0.51368200  0.86645200  1.0