data_ZrHg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   122.77
_cell_angle_beta   122.77
_cell_angle_gamma   85.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Au
_chemical_formula_sum   'Zr1 Hg2 Au1'
_cell_volume   82.77
_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  Hg1  1  0.0  0.0  0.66  1.0
  Hg  Hg2  1  0.0  0.38  0.83  1.0
  Au  Au0  1  0.38  0.0  0.83  1.0

data_ZrHg2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.97
_cell_angle_alpha   118.61
_cell_angle_beta   118.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Au
_chemical_formula_sum   'Zr1 Hg2 Au1'
_cell_volume   82.77
_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  0.34  0.0  0.34  1.0
  Hg  Hg2  1  0.55  0.38  0.55  1.0
  Au  Au3  1  0.17  0.0  0.55  1.0

Zr Hg Hg Au
Zr Hg Hg Au 0 1 o o - 1 2 o o o 1 3 o o o 