data_HgBSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBSb2
_chemical_formula_sum   'Hg1 B1 Sb2'
_cell_volume   102.85
_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  Hg1  1  0.0  0.0  0.85  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.72  0.0  0.12  1.0
  Sb  Sb3  1  0.72  0.0  0.58  1.0

data_HgBSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.52
_cell_length_b   6.02
_cell_length_c   9.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgBSb2
_chemical_formula_sum   'Hg2 B2 Sb4'
_cell_volume   205.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  '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  2  0.0  0.0  0.15  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Sb  Sb2  2  0.28  0.0  0.42  1.0
  Sb  Sb3  2  0.28  0.0  0.88  1.0

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