data_HgBSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   3.5
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   111.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBSb2
_chemical_formula_sum   'Hg1 B1 Sb2'
_cell_volume   94.97
_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  0.84  0.0  0.87  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.24  0.75  0.99  1.0
  Sb  Sb3  1  0.16  0.75  0.76  1.0

data_HgBSb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.72
_cell_length_c   6.2
_cell_angle_alpha   111.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBSb2
_chemical_formula_sum   'Hg1 B1 Sb2'
_cell_volume   94.97
_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  0.0  0.16  0.13  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.25  0.76  0.01  1.0
  Sb  Sb3  1  0.25  0.84  0.24  1.0

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