data_Hf2NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   8.2
_cell_angle_alpha   24.16
_cell_angle_beta   24.16
_cell_angle_gamma   24.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiHg
_chemical_formula_sum   'Hf2 Ni1 Hg1'
_cell_volume   81.3
_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  0.0  0.36  1.0
  Hf  Hf1  1  0.0  0.0  0.52  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.0  0.0  0.94  1.0

data_Hf2NiHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.95
_cell_length_b   3.43
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   103.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2NiHg
_chemical_formula_sum   'Hf4 Ni2 Hg2'
_cell_volume   162.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.48  1.0
  Hf  Hf1  2  0.0  0.0  0.64  1.0
  Ni  Ni2  2  0.0  0.0  0.0  1.0
  Hg  Hg3  2  0.0  0.0  0.06  1.0

Hf Hf Ni Hg