# generated using pymatgen
data_BaCuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99587367
_cell_length_b   4.02546757
_cell_length_c   8.52633661
_cell_angle_alpha   90.00000000
_cell_angle_beta   76.44815644
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCuO2
_chemical_formula_sum   'Ba2 Cu2 O4'
_cell_volume   133.32989609
_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  0.33646758  0.25000000  0.32706585  1.0
  Ba  Ba1  1  0.66353242  0.75000000  0.67293415  1.0
  Cu  Cu2  1  0.06177406  0.25000000  0.87645288  1.0
  Cu  Cu3  1  0.93822594  0.75000000  0.12354712  1.0
  O  O4  1  0.82474146  0.75000000  0.35051508  1.0
  O  O5  1  0.94898623  0.25000000  0.10202655  1.0
  O  O6  1  0.17525854  0.25000000  0.64948492  1.0
  O  O7  1  0.05101377  0.75000000  0.89797345  1.0