# generated using pymatgen
data_BaYCuNiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88584400
_cell_length_b   3.88585200
_cell_length_c   7.55479600
_cell_angle_alpha   90.00011965
_cell_angle_beta   89.99997767
_cell_angle_gamma   90.00001474
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYCuNiO5
_chemical_formula_sum   'Ba1 Y1 Cu1 Ni1 O5'
_cell_volume   114.07601954
_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
  Ba  Ba0  1  0.99999900  0.00000000  0.96588600  1.0
  Y  Y1  1  0.00000100  0.99999900  0.46788300  1.0
  Cu  Cu2  1  0.49999700  0.50000000  0.23183800  1.0
  Ni  Ni3  1  0.50000000  0.50000100  0.70119200  1.0
  O  O4  1  0.00000000  0.50000100  0.65143800  1.0
  O  O5  1  0.50000000  0.00000100  0.65143800  1.0
  O  O6  1  0.99999600  0.49999900  0.27788100  1.0
  O  O7  1  0.50000000  0.00000000  0.27788000  1.0
  O  O8  1  0.50000100  0.49999300  0.96248000  1.0