data_TiHg2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   4.98
_cell_angle_alpha   100.76
_cell_angle_beta   100.76
_cell_angle_gamma   36.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Rh
_chemical_formula_sum   'Ti1 Hg2 Rh1'
_cell_volume   73.6
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.65  0.0  0.65  1.0
  Hg  Hg1  1  0.96  0.0  0.24  1.0
  Rh  Rh2  1  0.31  0.0  0.44  1.0

data_TiHg2Rh
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.98
_cell_length_c   5.05
_cell_angle_alpha   100.76
_cell_angle_beta   108.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg2Rh
_chemical_formula_sum   'Ti1 Hg2 Rh1'
_cell_volume   73.6
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.24  0.96  1.0
  Hg  Hg2  1  0.0  0.65  0.65  1.0
  Rh  Rh3  1  0.0  0.44  0.31  1.0

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