# generated using pymatgen
data_Ba2CuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83339984
_cell_length_b   4.12784569
_cell_length_c   7.13220658
_cell_angle_alpha   106.81605162
_cell_angle_beta   105.58921337
_cell_angle_gamma   89.99999817
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuO3
_chemical_formula_sum   'Ba2 Cu1 O3'
_cell_volume   103.68707388
_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  0.64539824  0.14542818  0.29079648  1.0
  Ba  Ba1  1  0.35460176  0.85457182  0.70920352  1.0
  Cu  Cu2  1  -0.00000000  0.50000000  -0.00000000  1.0
  O  O3  1  -0.00000000  0.00000000  -0.00000000  1.0
  O  O4  1  0.85332981  0.35319440  0.70665962  1.0
  O  O5  1  0.14667019  0.64680560  0.29334038  1.0