data_FeRh2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.38
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRh2Br
_chemical_formula_sum   'Fe1 Rh2 Br1'
_cell_volume   62.22
_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  Fe1  1  0.0  0.0  0.0  1.0
  Rh  Rh2  1  0.0  0.19  0.39  1.0
  Rh  Rh3  1  0.49  0.19  0.0  1.0
  Br  Br0  1  0.49  0.0  0.39  1.0

data_FeRh2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.38
_cell_length_b   2.97
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   FeRh2Br
_chemical_formula_sum   'Fe1 Rh2 Br1'
_cell_volume   62.22
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Rh  Rh1  1  0.19  0.0  0.39  1.0
  Rh  Rh2  1  0.19  0.5  0.0  1.0
  Br  Br3  1  0.0  0.5  0.39  1.0

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