data_Hf2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2HgB
_chemical_formula_sum   'Hf2 Hg1 B1'
_cell_volume   73.18
_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  0.89  0.0  0.46  1.0
  Hf  Hf2  1  0.0  0.0  0.83  1.0
  Hg  Hg3  1  0.89  0.0  0.48  1.0
  B  B0  1  0.0  0.0  0.8  1.0

data_Hf2HgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2HgB
_chemical_formula_sum   'Hf2 Hg1 B1'
_cell_volume   73.18
_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  0.83  1.0
  Hf  Hf1  1  0.89  0.0  0.46  1.0
  Hg  Hg2  1  0.89  0.0  0.48  1.0
  B  B3  1  0.0  0.0  0.8  1.0

Hf Hf Hg B
Hf Hf Hg B 0 2 o o o 1 3 o o o 