data_HgRhBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   3.82
_cell_angle_alpha   108.57
_cell_angle_beta   108.57
_cell_angle_gamma   95.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgRhBr2
_chemical_formula_sum   'Hg1 Rh1 Br2'
_cell_volume   96.65
_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
  Hg  Hg2  1  0.61  0.0  0.0  1.0
  Rh  Rh3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.9  0.01  0.68  1.0
  Br  Br1  1  0.9  0.99  0.68  1.0

data_HgRhBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   95.54
_cell_angle_beta   108.57
_cell_angle_gamma   108.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgRhBr2
_chemical_formula_sum   'Hg1 Rh1 Br2'
_cell_volume   96.65
_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
  Hg  Hg0  1  0.0  0.61  0.0  1.0
  Rh  Rh1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.68  0.9  0.01  1.0
  Br  Br3  1  0.68  0.9  0.99  1.0

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