data_SiHg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.2
_cell_length_b   6.2
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHg2Sb
_chemical_formula_sum   'Si1 Hg2 Sb1'
_cell_volume   97.16
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.48  0.73  0.51  1.0
  Hg  Hg1  1  0.48  0.27  0.51  1.0
  Sb  Sb2  1  0.95  0.0  0.0  1.0

data_SiHg2Sb
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.9
_cell_length_b   3.02
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   118.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SiHg2Sb
_chemical_formula_sum   'Si1 Hg2 Sb1'
_cell_volume   97.16
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.27  0.5  0.8  1.0
  Hg  Hg2  1  0.73  0.5  0.25  1.0
  Sb  Sb3  1  0.0  0.0  0.05  1.0

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