data_TiZnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.2
_cell_angle_alpha   105.75
_cell_angle_beta   105.75
_cell_angle_gamma   33.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnHg2
_chemical_formula_sum   'Ti1 Zn1 Hg2'
_cell_volume   78.4
_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  Ti2  1  0.5  0.0  0.46  1.0
  Zn  Zn3  1  0.33  0.0  0.76  1.0
  Hg  Hg0  1  0.66  0.0  0.84  1.0
  Hg  Hg1  1  0.33  0.0  0.41  1.0

data_TiZnHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   5.2
_cell_length_c   5.33
_cell_angle_alpha   105.75
_cell_angle_beta   106.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnHg2
_chemical_formula_sum   'Ti1 Zn1 Hg2'
_cell_volume   78.4
_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  0.46  0.5  1.0
  Zn  Zn1  1  0.0  0.76  0.33  1.0
  Hg  Hg2  1  0.0  0.41  0.33  1.0
  Hg  Hg3  1  0.0  0.84  0.66  1.0

Ti Zn Hg Hg