data_FeAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   125.95
_cell_angle_beta   125.95
_cell_angle_gamma   79.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAu2Br
_chemical_formula_sum   'Fe1 Au2 Br1'
_cell_volume   74.88
_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
  Au  Au0  1  0.23  0.0  0.88  1.0
  Au  Au1  1  0.0  0.0  0.76  1.0
  Br  Br2  1  0.0  0.23  0.88  1.0

data_FeAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.91
_cell_angle_alpha   117.02
_cell_angle_beta   117.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAu2Br
_chemical_formula_sum   'Fe1 Au2 Br1'
_cell_volume   74.88
_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
  Au  Au1  1  0.76  0.76  0.76  1.0
  Au  Au2  1  0.88  0.65  0.65  1.0
  Br  Br3  1  0.65  0.88  0.65  1.0

Fe Au Au Br