data_SiHgSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   121.82
_cell_angle_beta   121.82
_cell_angle_gamma   86.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHgSb2
_chemical_formula_sum   'Si1 Hg1 Sb2'
_cell_volume   95.93
_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  0.0  0.0  0.77  1.0
  Sb  Sb1  1  0.0  0.52  0.88  1.0
  Sb  Sb2  1  0.52  0.0  0.88  1.0

data_SiHgSb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   133.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiHgSb2
_chemical_formula_sum   'Si2 Hg2 Sb4'
_cell_volume   191.86
_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
  Si  Si0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.0  0.0  0.77  1.0
  Sb  Sb2  4  0.24  0.24  0.36  1.0

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