data_HgBiRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   3.14
_cell_angle_alpha   104.84
_cell_angle_beta   104.84
_cell_angle_gamma   110.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBiRu2
_chemical_formula_sum   'Hg1 Bi1 Ru2'
_cell_volume   76.57
_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  Hg1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.08  0.0  0.0  1.0
  Ru  Ru2  1  0.83  0.22  0.4  1.0
  Ru  Ru3  1  0.83  0.78  0.4  1.0

data_HgBiRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   110.56
_cell_angle_beta   104.84
_cell_angle_gamma   104.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBiRu2
_chemical_formula_sum   'Hg1 Bi1 Ru2'
_cell_volume   76.57
_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  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.08  0.0  1.0
  Ru  Ru2  1  0.4  0.83  0.22  1.0
  Ru  Ru3  1  0.4  0.83  0.78  1.0

Hg Bi Ru Ru
Hg Bi Ru Ru 0 1 o o o 0 2 - o o 0 2 - o - 0 3 - - - 1 2 - o o 1 3 - - - 2 3 o - o 