data_Fe2RhBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.54
_cell_angle_alpha   99.61
_cell_angle_beta   99.61
_cell_angle_gamma   36.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2RhBr
_chemical_formula_sum   'Fe2 Rh1 Br1'
_cell_volume   61.86
_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  0.75  0.0  0.3  1.0
  Fe  Fe2  1  0.67  0.0  0.16  1.0
  Rh  Rh3  1  0.21  0.0  0.23  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Fe2RhBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   4.54
_cell_length_c   4.85
_cell_angle_alpha   99.61
_cell_angle_beta   108.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2RhBr
_chemical_formula_sum   'Fe2 Rh1 Br1'
_cell_volume   61.86
_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  0.16  0.67  1.0
  Fe  Fe1  1  0.0  0.3  0.75  1.0
  Rh  Rh2  1  0.0  0.23  0.21  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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