data_HfZr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.34
_cell_angle_alpha   103.47
_cell_angle_beta   103.47
_cell_angle_gamma   33.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Hg
_chemical_formula_sum   'Hf1 Zr2 Hg1'
_cell_volume   89.14
_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
  Hf  Hf0  1  0.59  0.0  0.56  1.0
  Zr  Zr2  1  0.09  0.0  0.03  1.0
  Zr  Zr3  1  0.67  0.0  0.87  1.0
  Hg  Hg1  1  0.67  0.0  0.31  1.0

data_HfZr2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.34
_cell_length_c   5.56
_cell_angle_alpha   103.47
_cell_angle_beta   106.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr2Hg
_chemical_formula_sum   'Hf1 Zr2 Hg1'
_cell_volume   89.14
_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
  Hf  Hf0  1  0.0  0.56  0.59  1.0
  Zr  Zr1  1  0.0  0.03  0.09  1.0
  Zr  Zr2  1  0.0  0.87  0.67  1.0
  Hg  Hg3  1  0.0  0.31  0.67  1.0

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