data_TiIn2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiIn2Hg
_chemical_formula_sum   'Ti1 In2 Hg1'
_cell_volume   90.56
_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
  In  In1  1  0.57  0.57  0.25  1.0
  In  In2  1  0.57  0.57  0.97  1.0
  Hg  Hg0  1  0.0  0.0  0.61  1.0

data_TiIn2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   9.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiIn2Hg
_chemical_formula_sum   'Ti2 In4 Hg2'
_cell_volume   181.11
_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
  In  In1  2  0.07  0.5  0.25  1.0
  In  In2  2  0.07  0.5  0.97  1.0
  Hg  Hg3  2  0.0  0.0  0.61  1.0

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