# generated using pymatgen
data_Ba3Fe2BrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15118400
_cell_length_b   4.15118400
_cell_length_c   12.25056500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba3Fe2BrO5
_chemical_formula_sum   'Ba3 Fe2 Br1 O5'
_cell_volume   211.10576164
_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  0.00000000  0.00000000  0.00000000  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.68474300  1.0
  Ba  Ba2  1  0.00000000  0.00000000  0.31525700  1.0
  Fe  Fe3  1  0.50000000  0.50000000  0.84193700  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.15806300  1.0
  Br  Br5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.50000000  0.00000000  0.81143000  1.0
  O  O7  1  0.00000000  0.50000000  0.81143000  1.0
  O  O8  1  0.50000000  0.00000000  0.18857000  1.0
  O  O9  1  0.00000000  0.50000000  0.18857000  1.0
  O  O10  1  0.50000000  0.50000000  0.00000000  1.0