# generated using pymatgen
data_Ba2CuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51360697
_cell_length_b   5.51360688
_cell_length_c   8.45965785
_cell_angle_alpha   109.01868798
_cell_angle_beta   109.01868638
_cell_angle_gamma   90.00000242
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuO4
_chemical_formula_sum   'Ba4 Cu2 O8'
_cell_volume   228.23367845
_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
  Ba  Ba0  1  0.37109400  0.87109400  0.74218800  1.0
  Ba  Ba1  1  0.87109400  0.37109400  0.74218800  1.0
  Ba  Ba2  1  0.12890600  0.62890600  0.25781200  1.0
  Ba  Ba3  1  0.62890600  0.12890600  0.25781200  1.0
  Cu  Cu4  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.20487200  0.20487200  0.40974400  1.0
  O  O7  1  0.30751200  0.30751200  0.61502400  1.0
  O  O8  1  0.69248800  0.69248800  0.38497600  1.0
  O  O9  1  0.75060500  0.75060500  0.00000000  1.0
  O  O10  1  0.79512800  0.79512800  0.59025600  1.0
  O  O11  1  0.24939500  0.24939500  0.00000000  1.0
  O  O12  1  0.24939500  0.75060500  0.00000000  1.0
  O  O13  1  0.75060500  0.24939500  0.00000000  1.0