data_Ba2FeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   128.19
_cell_angle_beta   113.41
_cell_angle_gamma   89.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeBr
_chemical_formula_sum   'Ba2 Fe1 Br1'
_cell_volume   143.15
_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  0.26  0.18  1.0
  Ba  Ba1  1  0.59  0.0  0.05  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.0  0.23  1.0

data_Ba2FeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.19
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   66.59
_cell_angle_beta   64.09
_cell_angle_gamma   64.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeBr
_chemical_formula_sum   'Ba2 Fe1 Br1'
_cell_volume   143.15
_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  0.41  0.05  1.0
  Ba  Ba1  1  0.26  -0.0  0.92  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.23  1.0

Ba Ba Fe Br