data_Zr2HgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37
_cell_length_b   3.37
_cell_length_c   8.82
_cell_angle_alpha   100.6
_cell_angle_beta   100.6
_cell_angle_gamma   58.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2HgRu
_chemical_formula_sum   'Zr2 Hg1 Ru1'
_cell_volume   83.86
_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
  Zr  Zr2  1  0.96  0.0  0.87  1.0
  Zr  Zr3  1  0.05  0.0  0.75  1.0
  Hg  Hg0  1  0.01  0.0  0.31  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_Zr2HgRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.37
_cell_length_c   8.82
_cell_angle_alpha   100.6
_cell_angle_beta   90.0
_cell_angle_gamma   119.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2HgRu
_chemical_formula_sum   'Zr2 Hg1 Ru1'
_cell_volume   83.86
_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
  Zr  Zr0  1  0.0  0.04  0.13  1.0
  Zr  Zr1  1  0.0  0.95  0.25  1.0
  Hg  Hg2  1  0.0  0.99  0.69  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

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