data_Ti5Hg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.29
_cell_length_b   8.29
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Hg4
_chemical_formula_sum   'Ti10 Hg8'
_cell_volume   343.77
_cell_formula_units_Z   2
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  Ti8  1  0.65  0.0  0.33  1.0
  Ti  Ti9  1  0.68  0.29  0.33  1.0
  Ti  Ti10  1  0.82  0.89  0.33  1.0
  Ti  Ti11  1  0.64  0.0  0.44  1.0
  Ti  Ti12  1  0.18  0.89  0.44  1.0
  Ti  Ti13  1  0.32  0.29  0.44  1.0
  Ti  Ti14  1  0.0  0.79  0.89  1.0
  Ti  Ti15  1  0.15  0.39  0.0  1.0
  Ti  Ti16  1  0.15  0.39  0.89  1.0
  Ti  Ti17  1  0.0  0.79  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.89  1.0
  Hg  Hg1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.33  0.0  0.33  1.0
  Hg  Hg3  1  0.33  0.62  0.33  1.0
  Hg  Hg4  1  0.48  0.56  0.33  1.0
  Hg  Hg5  1  0.96  0.0  0.44  1.0
  Hg  Hg6  1  0.52  0.56  0.44  1.0
  Hg  Hg7  1  0.67  0.62  0.44  1.0

data_Ti5Hg4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.77
_cell_length_b   8.29
_cell_length_c   8.29
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Hg4
_chemical_formula_sum   'Ti10 Hg8'
_cell_volume   343.77
_cell_formula_units_Z   2
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  0.79  1.0
  Ti  Ti1  1  0.0  0.15  0.39  1.0
  Ti  Ti2  1  0.33  0.65  0.0  1.0
  Ti  Ti3  1  0.33  0.68  0.29  1.0
  Ti  Ti4  1  0.33  0.82  0.89  1.0
  Ti  Ti5  1  0.44  0.18  0.89  1.0
  Ti  Ti6  1  0.44  0.32  0.29  1.0
  Ti  Ti7  1  0.44  0.64  0.0  1.0
  Ti  Ti8  1  0.89  -0.0  0.79  1.0
  Ti  Ti9  1  0.89  0.15  0.39  1.0
  Hg  Hg10  1  0.0  0.0  0.0  1.0
  Hg  Hg11  1  0.33  0.33  0.62  1.0
  Hg  Hg12  1  0.33  0.33  0.0  1.0
  Hg  Hg13  1  0.33  0.48  0.56  1.0
  Hg  Hg14  1  0.44  0.52  0.56  1.0
  Hg  Hg15  1  0.44  0.67  0.62  1.0
  Hg  Hg16  1  0.44  0.96  0.0  1.0
  Hg  Hg17  1  0.89  0.0  0.0  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Hg Hg Hg Hg Hg Hg Hg Hg
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Hg Hg Hg Hg Hg Hg Hg Hg 0 3 o o o 0 1 o o o 1 12 o o o 1 17 o o o 1 3 o o o 2 15 o + o 4 12 o + o 5 14 o o o 5 16 o o o 6 9 o o + 7 8 o o - 10 11 o o + 13 14 o o o 14 16 o o o 16 17 o o o 