data_SiRh2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   140.66
_cell_angle_beta   140.66
_cell_angle_gamma   56.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiRh2Br
_chemical_formula_sum   'Si1 Rh2 Br1'
_cell_volume   62.82
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.0  0.0  0.75  1.0
  Rh  Rh2  1  0.0  0.82  0.38  1.0
  Br  Br0  1  0.82  0.0  0.38  1.0

data_SiRh2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   5.4
_cell_angle_alpha   109.67
_cell_angle_beta   109.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiRh2Br
_chemical_formula_sum   'Si1 Rh2 Br1'
_cell_volume   62.82
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.25  0.0  0.25  1.0
  Rh  Rh2  1  0.44  0.82  0.44  1.0
  Br  Br3  1  0.62  0.0  0.44  1.0

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