data_HfGaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGaHg2
_chemical_formula_sum   'Hf1 Ga1 Hg2'
_cell_volume   84.33
_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  0.62  0.62  0.89  1.0
  Ga  Ga0  1  0.0  0.0  0.17  1.0
  Hg  Hg2  1  0.0  0.0  0.97  1.0
  Hg  Hg3  1  0.62  0.62  0.15  1.0

data_HfGaHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   8.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfGaHg2
_chemical_formula_sum   'Hf2 Ga2 Hg4'
_cell_volume   168.67
_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  0.12  0.5  0.89  1.0
  Ga  Ga1  2  0.0  0.0  0.17  1.0
  Hg  Hg2  2  0.0  0.0  0.97  1.0
  Hg  Hg3  2  0.12  0.5  0.15  1.0

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