data_HgBiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   6.97
_cell_angle_alpha   153.6
_cell_angle_beta   148.13
_cell_angle_gamma   41.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBiB2
_chemical_formula_sum   'Hg1 Bi1 B2'
_cell_volume   79.42
_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
  Hg  Hg3  1  0.0  0.0  0.07  1.0
  Bi  Bi2  1  0.59  0.0  0.29  1.0
  B  B0  1  0.59  0.0  0.74  1.0
  B  B1  1  0.0  0.0  0.44  1.0

data_HgBiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.83
_cell_length_c   6.97
_cell_angle_alpha   105.93
_cell_angle_beta   103.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBiB2
_chemical_formula_sum   'Hg1 Bi1 B2'
_cell_volume   79.42
_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
  Hg  Hg0  1  0.93  0.93  0.93  1.0
  Bi  Bi1  1  0.3  0.71  0.3  1.0
  B  B2  1  0.56  0.56  0.56  1.0
  B  B3  1  0.86  0.26  0.86  1.0

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