data_TiHg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   99.25
_cell_angle_beta   99.25
_cell_angle_gamma   132.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg4
_chemical_formula_sum   'Ti1 Hg4'
_cell_volume   113.11
_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  Ti4  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.85  0.44  0.0  1.0
  Hg  Hg1  1  0.72  0.13  0.21  1.0
  Hg  Hg2  1  0.13  0.28  0.21  1.0
  Hg  Hg3  1  0.44  0.3  0.0  1.0

data_TiHg4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   80.75
_cell_angle_beta   66.37
_cell_angle_gamma   66.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg4
_chemical_formula_sum   'Ti1 Hg4'
_cell_volume   113.11
_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
  Hg  Hg1  1  0.13  0.59  0.79  1.0
  Hg  Hg2  1  0.28  0.86  0.79  1.0
  Hg  Hg3  1  0.3  0.14  -0.0  1.0
  Hg  Hg4  1  0.44  0.41  -0.0  1.0

Ti Hg Hg Hg Hg
Ti Hg Hg Hg Hg 0 3 o o o 0 4 o o o 1 4 o o o 1 2 o o o 2 3 + o o 