data_ZrHg2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   135.24
_cell_angle_beta   134.01
_cell_angle_gamma   66.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Ru
_chemical_formula_sum   'Zr1 Hg2 Ru1'
_cell_volume   76.51
_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  Zr3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.09  0.22  1.0
  Hg  Hg1  1  0.04  0.0  0.27  1.0
  Ru  Ru2  1  0.0  0.0  0.49  1.0

data_ZrHg2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.18
_cell_length_c   5.35
_cell_angle_alpha   113.0
_cell_angle_beta   112.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Ru
_chemical_formula_sum   'Zr1 Hg2 Ru1'
_cell_volume   76.51
_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  0.0  0.0  1.0
  Hg  Hg1  1  0.77  0.73  0.77  1.0
  Hg  Hg2  1  0.78  0.87  0.87  1.0
  Ru  Ru3  1  0.51  0.51  0.51  1.0

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