data_CrHg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   5.16
_cell_angle_alpha   104.24
_cell_angle_beta   104.24
_cell_angle_gamma   37.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2Ru
_chemical_formula_sum   'Cr1 Hg2 Ru1'
_cell_volume   71.41
_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
  Cr  Cr0  1  0.75  0.0  0.5  1.0
  Hg  Hg1  1  0.13  0.0  0.07  1.0
  Hg  Hg2  1  0.22  0.0  0.68  1.0
  Ru  Ru3  1  0.71  0.0  0.22  1.0

data_CrHg2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.86
_cell_length_c   5.16
_cell_angle_alpha   104.24
_cell_angle_beta   90.0
_cell_angle_gamma   108.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2Ru
_chemical_formula_sum   'Cr1 Hg2 Ru1'
_cell_volume   71.41
_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
  Cr  Cr0  1  0.0  0.25  0.5  1.0
  Hg  Hg1  1  0.0  0.78  0.32  1.0
  Hg  Hg2  1  0.0  0.87  0.93  1.0
  Ru  Ru3  1  0.0  0.29  0.78  1.0

Cr Hg Hg Ru
Cr Hg Hg Ru 0 3 o o o 0 2 + o o 1 3 - o o 1 2 o o - 