data_ScHg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   140.64
_cell_angle_beta   129.56
_cell_angle_gamma   65.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHg2Ru
_chemical_formula_sum   'Sc1 Hg2 Ru1'
_cell_volume   76.19
_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
  Sc  Sc3  1  0.0  0.0  0.6  1.0
  Hg  Hg0  1  0.0  0.3  0.53  1.0
  Hg  Hg1  1  0.0  0.0  0.37  1.0
  Ru  Ru2  1  0.0  0.3  0.12  1.0

data_ScHg2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   4.61
_cell_length_c   5.41
_cell_angle_alpha   115.22
_cell_angle_beta   109.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScHg2Ru
_chemical_formula_sum   'Sc1 Hg2 Ru1'
_cell_volume   76.19
_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
  Sc  Sc0  1  0.0  0.6  0.6  1.0
  Hg  Hg1  1  0.0  0.37  0.37  1.0
  Hg  Hg2  1  0.7  0.22  0.22  1.0
  Ru  Ru3  1  0.7  0.82  0.82  1.0

Sc Hg Hg Ru
Sc Hg Hg Ru 0 2 o o o 0 3 o o + 1 2 o o o 1 3 o o o 