data_MnRhBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   7.97
_cell_angle_alpha   22.95
_cell_angle_beta   22.95
_cell_angle_gamma   22.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRhBr2
_chemical_formula_sum   'Mn1 Rh1 Br2'
_cell_volume   67.69
_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
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Rh  Rh3  1  0.0  0.0  0.64  1.0
  Br  Br0  1  0.0  0.0  0.07  1.0
  Br  Br1  1  0.0  0.0  0.22  1.0

data_MnRhBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   3.17
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   103.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnRhBr2
_chemical_formula_sum   'Mn2 Rh2 Br4'
_cell_volume   135.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Rh  Rh1  2  0.0  0.0  0.36  1.0
  Br  Br2  2  0.0  0.0  0.78  1.0
  Br  Br3  2  0.0  0.0  0.93  1.0

Mn Rh Br Br
Mn Rh Br Br 0 2 o o o 0 1 o o - 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o + 2 3 o o o 