data_Ti3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   9.72
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Hg
_chemical_formula_sum   'Ti12 Hg4'
_cell_volume   288.59
_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  Ti4  1  0.5  0.43  0.22  1.0
  Ti  Ti5  1  0.12  0.7  0.14  1.0
  Ti  Ti6  1  0.12  0.88  0.14  1.0
  Ti  Ti7  1  0.38  0.84  0.12  1.0
  Ti  Ti8  1  0.38  0.02  0.12  1.0
  Ti  Ti9  1  0.99  0.29  0.25  1.0
  Ti  Ti10  1  0.0  0.43  0.7  1.0
  Ti  Ti11  1  0.61  0.7  0.83  1.0
  Ti  Ti12  1  0.61  0.88  0.83  1.0
  Ti  Ti13  1  0.87  0.84  0.81  1.0
  Ti  Ti14  1  0.87  0.02  0.81  1.0
  Ti  Ti15  1  0.49  0.29  0.73  1.0
  Hg  Hg0  1  0.54  0.29  0.67  1.0
  Hg  Hg1  1  0.96  0.43  0.69  1.0
  Hg  Hg2  1  0.03  0.29  0.26  1.0
  Hg  Hg3  1  0.45  0.43  0.28  1.0

data_Ti3Hg
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.99
_cell_length_b   5.95
_cell_length_c   9.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti3Hg
_chemical_formula_sum   'Ti12 Hg4'
_cell_volume   288.59
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.01  0.73  0.57  1.0
  Ti  Ti1  2  0.12  0.17  0.02  1.0
  Ti  Ti2  2  0.12  0.17  0.84  1.0
  Ti  Ti3  2  0.38  0.14  0.16  1.0
  Ti  Ti4  2  0.38  0.14  0.98  1.0
  Ti  Ti5  2  0.5  0.75  0.43  1.0
  Hg  Hg6  2  0.04  0.28  0.43  1.0
  Hg  Hg7  2  0.46  0.31  0.57  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Hg Hg Hg Hg