data_HfCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuHg2
_chemical_formula_sum   'Hf1 Cu1 Hg2'
_cell_volume   78.37
_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  Hf1  1  0.2  0.0  0.25  1.0
  Cu  Cu0  1  0.0  0.0  0.92  1.0
  Hg  Hg2  1  0.0  0.0  0.1  1.0
  Hg  Hg3  1  0.2  0.0  0.65  1.0

data_HfCuHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfCuHg2
_chemical_formula_sum   'Hf1 Cu1 Hg2'
_cell_volume   78.38
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.2  0.0  0.25  1.0
  Cu  Cu1  1  0.0  0.0  0.92  1.0
  Hg  Hg2  1  0.0  0.0  0.1  1.0
  Hg  Hg3  1  0.2  0.0  0.65  1.0

Hf Cu Hg Hg
Hf Cu Hg Hg 0 2 o o o 1 2 o o + 1 3 o o o 