data_BaFeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58
_cell_length_b   5.58
_cell_length_c   5.58
_cell_angle_alpha   124.27
_cell_angle_beta   121.06
_cell_angle_gamma   85.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeBr2
_chemical_formula_sum   'Ba1 Fe1 Br2'
_cell_volume   117.19
_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  0.1  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.61  0.0  0.97  1.0
  Br  Br2  1  0.0  0.74  0.12  1.0

data_BaFeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.21
_cell_length_b   5.49
_cell_length_c   5.58
_cell_angle_alpha   119.47
_cell_angle_beta   117.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFeBr2
_chemical_formula_sum   'Ba1 Fe1 Br2'
_cell_volume   117.19
_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  0.9  0.9  0.9  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.63  0.03  0.63  1.0
  Br  Br3  1  0.88  0.62  0.62  1.0

Ba Fe Br Br
Ba Fe Br Br 0 1 o o o 0 2 - o - 0 3 o - o 1 2 - o - 