data_HfHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   130.55
_cell_angle_beta   105.03
_cell_angle_gamma   95.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgB2
_chemical_formula_sum   'Hf1 Hg1 B2'
_cell_volume   58.06
_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  Hf2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.0  0.96  1.0
  B  B0  1  0.84  0.0  0.64  1.0
  B  B1  1  0.0  0.67  0.32  1.0

data_HfHgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   74.97
_cell_angle_beta   65.28
_cell_angle_gamma   65.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgB2
_chemical_formula_sum   'Hf1 Hg1 B2'
_cell_volume   58.06
_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  0.96  0.0  0.04  1.0
  B  B2  1  0.32  0.0  0.35  1.0
  B  B3  1  0.8  0.84  0.36  1.0

Hf Hg B B