data_FeBi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   5.21
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBi2Br
_chemical_formula_sum   'Fe1 Bi2 Br1'
_cell_volume   105.7
_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
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.61  0.87  1.0
  Bi  Bi1  1  0.76  0.61  0.0  1.0
  Br  Br2  1  0.76  0.0  0.87  1.0

data_FeBi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.21
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBi2Br
_chemical_formula_sum   'Fe1 Bi2 Br1'
_cell_volume   105.7
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.61  0.87  1.0
  Bi  Bi2  1  0.76  0.61  0.0  1.0
  Br  Br3  1  0.76  0.0  0.87  1.0

Fe Bi Bi Br
Fe Bi Bi Br 0 3 - o - 1 2 - o + 