data_HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.37
_cell_length_b   8.37
_cell_length_c   8.37
_cell_angle_alpha   20.94
_cell_angle_beta   20.94
_cell_angle_gamma   20.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgB
_chemical_formula_sum   'Hg2 B2'
_cell_volume   65.48
_cell_formula_units_Z   2
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  Hg2  1  0.0  0.0  0.08  1.0
  Hg  Hg3  1  0.0  0.0  0.46  1.0
  B  B0  1  0.0  0.0  0.36  1.0
  B  B1  1  0.0  0.0  0.18  1.0

data_HgB
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.27
_cell_length_b   3.04
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   102.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   HgB
_chemical_formula_sum   'Hg4 B4'
_cell_volume   130.95
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.0  0.0  0.31  1.0
  B  B1  4  0.0  0.0  0.41  1.0

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