data_HfHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   4.66
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   99.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHg3
_chemical_formula_sum   'Hf1 Hg3'
_cell_volume   88.66
_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  0.0  1.0
  Hg  Hg1  1  0.34  0.33  0.72  1.0
  Hg  Hg2  1  0.01  0.0  0.09  1.0
  Hg  Hg3  1  0.68  0.33  0.46  1.0

data_HfHg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   4.66
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   99.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHg3
_chemical_formula_sum   'Hf1 Hg3'
_cell_volume   88.66
_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  0.0  1.0
  Hg  Hg1  1  0.01  0.0  0.09  1.0
  Hg  Hg2  1  0.34  0.33  0.72  1.0
  Hg  Hg3  1  0.68  0.33  0.46  1.0

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