data_Cu2HgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.79
_cell_angle_alpha   101.83
_cell_angle_beta   101.83
_cell_angle_gamma   33.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgRu
_chemical_formula_sum   'Cu2 Hg1 Ru1'
_cell_volume   58.88
_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
  Cu  Cu0  1  0.12  0.0  0.02  1.0
  Cu  Cu1  1  0.57  0.0  0.56  1.0
  Hg  Hg2  1  0.06  0.0  0.38  1.0
  Ru  Ru3  1  0.56  0.0  0.05  1.0

data_Cu2HgRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   4.77
_cell_length_c   4.79
_cell_angle_alpha   101.83
_cell_angle_beta   90.0
_cell_angle_gamma   106.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2HgRu
_chemical_formula_sum   'Cu2 Hg1 Ru1'
_cell_volume   58.88
_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
  Cu  Cu0  1  0.0  0.43  0.44  1.0
  Cu  Cu1  1  0.0  0.88  0.98  1.0
  Hg  Hg2  1  0.0  0.94  0.62  1.0
  Ru  Ru3  1  0.0  0.44  0.95  1.0

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