data_TiHgGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   151.23
_cell_angle_beta   131.8
_cell_angle_gamma   57.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgGe2
_chemical_formula_sum   'Ti1 Hg1 Ge2'
_cell_volume   75.98
_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  0.02  1.0
  Hg  Hg2  1  0.0  0.44  0.13  1.0
  Ge  Ge0  1  0.0  0.44  0.03  1.0
  Ge  Ge1  1  0.0  0.0  0.56  1.0

data_TiHgGe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.88
_cell_length_c   5.97
_cell_angle_alpha   114.1
_cell_angle_beta   104.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHgGe2
_chemical_formula_sum   'Ti1 Hg1 Ge2'
_cell_volume   75.98
_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  0.02  0.02  1.0
  Hg  Hg1  1  0.56  0.7  0.7  1.0
  Ge  Ge2  1  0.0  0.56  0.56  1.0
  Ge  Ge3  1  0.56  0.6  0.6  1.0

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