data_Hf2NiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   3.46
_cell_length_c   8.16
_cell_angle_alpha   101.43
_cell_angle_beta   101.43
_cell_angle_gamma   58.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiHg
_chemical_formula_sum   'Hf2 Ni1 Hg1'
_cell_volume   81.34
_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  0.13  0.0  0.33  1.0
  Hf  Hf1  1  0.05  0.0  0.62  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.09  0.0  0.97  1.0

data_Hf2NiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.46
_cell_length_c   8.16
_cell_angle_alpha   101.43
_cell_angle_beta   90.0
_cell_angle_gamma   119.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2NiHg
_chemical_formula_sum   'Hf2 Ni1 Hg1'
_cell_volume   81.34
_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  0.87  0.67  1.0
  Hf  Hf1  1  0.0  0.95  0.38  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.91  0.03  1.0

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