# generated using pymatgen
data_BaYMgCuNiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78276328
_cell_length_b   4.05381883
_cell_length_c   9.56125518
_cell_angle_alpha   90.04255002
_cell_angle_beta   90.40459383
_cell_angle_gamma   89.98592052
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaYMgCuNiO5
_chemical_formula_sum   'Ba1 Y1 Mg1 Cu1 Ni1 O5'
_cell_volume   146.61467721
_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  0.00688172  1.00008739  0.81668826  1.0
  Y  Y1  1  0.00045530  0.00014206  0.45605413  1.0
  Mg  Mg2  1  0.99654942  0.50047844  0.10721746  1.0
  Cu  Cu3  1  0.49889792  0.49981758  0.32122506  1.0
  Ni  Ni4  1  0.50173516  0.49992003  0.61805858  1.0
  O  O5  1  0.00164725  0.49979005  0.62183443  1.0
  O  O6  1  0.50171752  0.99990949  0.62765712  1.0
  O  O7  1  -0.00129939  0.49987572  0.31224912  1.0
  O  O8  1  0.49840366  -0.00014393  0.32333086  1.0
  O  O9  1  0.49500544  0.50011717  0.01038799  1.0