data_HfHgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   3.15
_cell_angle_alpha   100.31
_cell_angle_beta   100.31
_cell_angle_gamma   34.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgB2
_chemical_formula_sum   'Hf1 Hg1 B2'
_cell_volume   60.93
_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  0.39  0.0  0.42  1.0
  Hg  Hg3  1  0.99  0.0  0.39  1.0
  B  B0  1  0.71  0.0  0.79  1.0
  B  B1  1  0.52  0.0  0.14  1.0

data_HfHgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.51
_cell_length_c   5.88
_cell_angle_alpha   107.34
_cell_angle_beta   100.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfHgB2
_chemical_formula_sum   'Hf1 Hg1 B2'
_cell_volume   60.93
_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  0.58  0.0  0.61  1.0
  Hg  Hg1  1  0.61  0.0  0.01  1.0
  B  B2  1  0.21  0.0  0.29  1.0
  B  B3  1  0.86  0.0  0.48  1.0

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