data_TiZnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   132.47
_cell_angle_beta   132.47
_cell_angle_gamma   69.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnHg2
_chemical_formula_sum   'Ti1 Zn1 Hg2'
_cell_volume   77.8
_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  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.12  0.0  0.16  1.0
  Hg  Hg0  1  0.0  0.0  0.32  1.0
  Hg  Hg1  1  0.0  0.12  0.16  1.0

data_TiZnHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   5.26
_cell_angle_alpha   113.76
_cell_angle_beta   113.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnHg2
_chemical_formula_sum   'Ti1 Zn1 Hg2'
_cell_volume   77.8
_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  0.0  0.0  1.0
  Zn  Zn1  1  0.16  0.04  0.04  1.0
  Hg  Hg2  1  0.04  0.16  0.04  1.0
  Hg  Hg3  1  0.32  0.32  0.32  1.0

Ti Zn Hg Hg