data_Sn2HgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2HgB
_chemical_formula_sum   'Sn2 Hg1 B1'
_cell_volume   91.94
_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
  Sn  Sn2  1  0.61  0.61  0.32  1.0
  Sn  Sn3  1  0.61  0.61  0.5  1.0
  Hg  Hg1  1  0.0  0.0  0.41  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Sn2HgB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sn2HgB
_chemical_formula_sum   'Sn4 Hg2 B2'
_cell_volume   183.88
_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
  Sn  Sn0  2  0.11  0.5  0.32  1.0
  Sn  Sn1  2  0.11  0.5  0.5  1.0
  Hg  Hg2  2  0.0  0.0  0.41  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Sn Sn Hg B
Sn Sn Hg B 0 1 o o o 0 2 + + o 0 3 + + o 0 3 + o o 0 3 o + o 1 2 + + o 2 3 o o o 3 3 + o o 3 3 o + o 