data_TiSiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   3.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiHg2
_chemical_formula_sum   'Ti1 Si1 Hg2'
_cell_volume   78.0
_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
  Ti  Ti3  1  0.77  0.0  0.0  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.39  0.79  0.59  1.0
  Hg  Hg1  1  0.39  0.21  0.59  1.0

data_TiSiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   115.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSiHg2
_chemical_formula_sum   'Ti1 Si1 Hg2'
_cell_volume   78.0
_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
  Ti  Ti0  1  0.0  0.77  0.0  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.59  0.39  0.79  1.0
  Hg  Hg3  1  0.59  0.39  0.21  1.0

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