data_Ba2FeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   6.59
_cell_length_c   6.59
_cell_angle_alpha   35.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeBr
_chemical_formula_sum   'Ba2 Fe1 Br1'
_cell_volume   138.23
_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  0.0  0.0  0.11  1.0
  Ba  Ba1  1  0.75  0.0  0.41  1.0
  Fe  Fe3  1  0.0  0.0  0.24  1.0
  Br  Br2  1  0.75  0.0  0.07  1.0

data_Ba2FeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.0
_cell_length_b   5.5
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   107.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeBr
_chemical_formula_sum   'Ba2 Fe1 Br1'
_cell_volume   138.23
_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  0.59  0.75  0.59  1.0
  Ba  Ba1  1  0.89  0.0  0.89  1.0
  Fe  Fe2  1  0.76  0.0  0.76  1.0
  Br  Br3  1  0.93  0.75  0.93  1.0

Ba Ba Fe Br