# generated using pymatgen
data_Ba2CuBrO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34457486
_cell_length_b   4.34457486
_cell_length_c   10.18105258
_cell_angle_alpha   77.68032907
_cell_angle_beta   77.68032907
_cell_angle_gamma   59.99998693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuBrO2
_chemical_formula_sum   'Ba2 Cu1 Br1 O2'
_cell_volume   161.29466249
_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  0.74845200  0.74845200  0.75464400  1.0
  Ba  Ba1  1  0.25154800  0.25154800  0.24535600  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Br  Br3  1  0.00000000  0.00000000  0.00000000  1.0
  O  O4  1  0.43882100  0.43882100  0.68353700  1.0
  O  O5  1  0.56117900  0.56117900  0.31646300  1.0