# generated using pymatgen
data_CaCu3(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29785278
_cell_length_b   6.29785278
_cell_length_c   6.29785278
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu3(NiO3)4
_chemical_formula_sum   'Ca1 Cu3 Ni4 O12'
_cell_volume   192.28952330
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni4  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni5  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni7  1  0.00000000  0.00000000  0.50000000  1.0
  O  O8  1  0.31053400  0.13935500  0.82882100  1.0
  O  O9  1  0.68946600  0.86064500  0.17117900  1.0
  O  O10  1  0.68946600  0.51828700  0.82882100  1.0
  O  O11  1  0.48171300  0.17117900  0.31053400  1.0
  O  O12  1  0.17117900  0.31053400  0.48171300  1.0
  O  O13  1  0.82882100  0.31053400  0.13935500  1.0
  O  O14  1  0.86064500  0.17117900  0.68946600  1.0
  O  O15  1  0.82882100  0.68946600  0.51828700  1.0
  O  O16  1  0.31053400  0.48171300  0.17117900  1.0
  O  O17  1  0.51828700  0.82882100  0.68946600  1.0
  O  O18  1  0.17117900  0.68946600  0.86064500  1.0
  O  O19  1  0.13935500  0.82882100  0.31053400  1.0