data_HfNiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   3.05
_cell_angle_alpha   91.74
_cell_angle_beta   91.74
_cell_angle_gamma   110.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiHg2
_chemical_formula_sum   'Hf1 Ni1 Hg2'
_cell_volume   77.17
_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  0.96  0.0  0.0  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.4  0.14  0.52  1.0
  Hg  Hg2  1  0.4  0.86  0.52  1.0

data_HfNiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   110.7
_cell_angle_beta   91.74
_cell_angle_gamma   91.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNiHg2
_chemical_formula_sum   'Hf1 Ni1 Hg2'
_cell_volume   77.17
_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  0.96  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.52  0.4  0.86  1.0
  Hg  Hg3  1  0.52  0.4  0.14  1.0

Hf Ni Hg Hg
Hf Ni Hg Hg 0 1 + o o 2 3 o - o 