data_BaFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   5.46
_cell_angle_alpha   105.24
_cell_angle_beta   105.24
_cell_angle_gamma   31.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Br
_chemical_formula_sum   'Ba1 Fe2 Br1'
_cell_volume   112.37
_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  0.41  0.0  0.63  1.0
  Fe  Fe2  1  0.28  0.0  0.39  1.0
  Fe  Fe3  1  0.53  0.0  0.86  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_BaFe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.46
_cell_length_c   6.39
_cell_angle_alpha   105.24
_cell_angle_beta   105.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Br
_chemical_formula_sum   'Ba1 Fe2 Br1'
_cell_volume   112.37
_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  0.63  0.41  1.0
  Fe  Fe1  1  0.0  0.39  0.28  1.0
  Fe  Fe2  1  0.0  0.86  0.53  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Ba Fe Fe Br