data_TiHg4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79
_cell_length_b   8.79
_cell_length_c   8.79
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiHg4
_chemical_formula_sum   'Ti4 Hg16'
_cell_volume   522.79
_cell_formula_units_Z   4
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  Ti16  1  0.87  0.13  0.13  1.0
  Ti  Ti17  1  0.95  0.95  0.95  1.0
  Ti  Ti18  1  0.13  0.13  0.87  1.0
  Ti  Ti19  1  0.13  0.87  0.13  1.0
  Hg  Hg0  1  0.65  0.35  0.35  1.0
  Hg  Hg1  1  0.72  0.72  0.72  1.0
  Hg  Hg2  1  0.35  0.35  0.65  1.0
  Hg  Hg3  1  0.35  0.65  0.35  1.0
  Hg  Hg4  1  0.0  0.0  0.4  1.0
  Hg  Hg5  1  0.0  0.0  0.75  1.0
  Hg  Hg6  1  0.0  0.4  0.0  1.0
  Hg  Hg7  1  0.0  0.75  0.0  1.0
  Hg  Hg8  1  0.75  0.0  0.0  1.0
  Hg  Hg9  1  0.4  0.0  0.0  1.0
  Hg  Hg10  1  0.0  0.07  0.54  1.0
  Hg  Hg11  1  0.07  0.0  0.54  1.0
  Hg  Hg12  1  0.07  0.54  0.0  1.0
  Hg  Hg13  1  0.0  0.54  0.07  1.0
  Hg  Hg14  1  0.54  0.07  0.0  1.0
  Hg  Hg15  1  0.54  0.0  0.07  1.0

data_TiHg4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   14.35
_cell_length_b   14.35
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiHg4
_chemical_formula_sum   'Ti12 Hg48'
_cell_volume   1568.37
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  9  0.09  0.17  0.04  1.0
  Ti  Ti1  3  0.0  0.0  0.95  1.0
  Hg  Hg2  18  0.0  0.46  0.54  1.0
  Hg  Hg3  9  0.08  0.17  0.92  1.0
  Hg  Hg4  9  0.2  0.1  0.45  1.0
  Hg  Hg5  9  0.2  0.4  0.8  1.0
  Hg  Hg6  3  0.0  0.0  0.72  1.0

Ti Ti Ti Ti Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg
Ti Ti Ti Ti Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg Hg 0 12 o o o 0 1 o - - 1 5 o o o 1 12 o + + 1 3 + o + 1 11 + o + 1 9 + + o 1 2 + + o 2 9 o o o 3 11 o o o 4 13 o o o 4 19 o o o 4 18 o o o 6 8 o o o 6 15 o o o 6 14 o o o 7 17 o o o 7 10 o o o 7 16 o o o 8 14 o o o 8 15 o o o 10 17 o o o 10 16 o o o 13 18 o o o 13 19 o o o 14 15 o o o 16 17 o o o 18 19 o o o 