data_Tl3Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.99
_cell_length_b   6.99
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl3Hg
_chemical_formula_sum   'Tl6 Hg2'
_cell_volume   237.18
_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
  Tl  Tl2  1  0.73  0.03  0.2  1.0
  Tl  Tl3  1  0.27  0.03  0.2  1.0
  Tl  Tl4  1  0.0  0.04  0.2  1.0
  Tl  Tl5  1  0.77  0.02  0.4  1.0
  Tl  Tl6  1  0.22  0.02  0.4  1.0
  Tl  Tl7  1  0.49  0.01  0.4  1.0
  Hg  Hg0  1  0.49  0.02  0.2  1.0
  Hg  Hg1  1  0.0  0.04  0.4  1.0

data_Tl3Hg
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   12.11
_cell_length_b   6.99
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Tl3Hg
_chemical_formula_sum   'Tl12 Hg4'
_cell_volume   474.36
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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
  Tl  Tl0  8  0.25  0.28  0.1  1.0
  Tl  Tl1  4  0.24  0.0  0.1  1.0
  Hg  Hg2  4  0.25  0.0  0.9  1.0

Tl Tl Tl Tl Tl Tl Hg Hg