data_Hg2MoRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   2.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2MoRh
_chemical_formula_sum   'Hg2 Mo1 Rh1'
_cell_volume   71.71
_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  0.44  0.86  0.45  1.0
  Hg  Hg1  1  0.44  0.14  0.45  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Rh  Rh3  1  0.89  0.0  0.0  1.0

data_Hg2MoRh
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   111.91
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2MoRh
_chemical_formula_sum   'Hg2 Mo1 Rh1'
_cell_volume   71.71
_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  0.45  0.44  0.14  1.0
  Hg  Hg1  1  0.45  0.44  0.86  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Rh  Rh3  1  -0.0  0.89  0.0  1.0

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