data_TiHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89
_cell_length_b   9.89
_cell_length_c   9.89
_cell_angle_alpha   18.85
_cell_angle_beta   18.85
_cell_angle_gamma   18.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg3
_chemical_formula_sum   'Ti1 Hg3'
_cell_volume   88.31
_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  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.66  1.0
  Hg  Hg1  1  0.0  0.0  0.57  1.0
  Hg  Hg2  1  0.0  0.0  0.48  1.0

data_TiHg3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.61
_cell_length_b   3.24
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   100.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiHg3
_chemical_formula_sum   'Ti2 Hg6'
_cell_volume   176.62
_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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Hg  Hg1  2  -0.0  0.0  0.43  1.0
  Hg  Hg2  2  -0.0  0.0  0.34  1.0
  Hg  Hg3  2  0.0  0.0  0.52  1.0

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