data_SrSiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.86
_cell_length_b   3.86
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrSiHg2
_chemical_formula_sum   'Sr1 Si1 Hg2'
_cell_volume   102.58
_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
  Sr  Sr3  1  0.0  0.0  0.45  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.93  0.93  0.39  1.0
  Hg  Hg1  1  0.93  0.93  0.5  1.0

data_SrSiHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrSiHg2
_chemical_formula_sum   'Sr2 Si2 Hg4'
_cell_volume   205.16
_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
  Sr  Sr0  2  0.0  0.0  0.45  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.43  0.5  0.39  1.0
  Hg  Hg3  2  0.43  0.5  0.5  1.0

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