data_TlPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlPb3
_chemical_formula_sum   'Tl2 Pb6'
_cell_volume   250.9
_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  Tl6  1  0.53  0.04  0.36  1.0
  Tl  Tl7  1  0.0  0.08  0.45  1.0
  Pb  Pb0  1  0.79  0.11  0.36  1.0
  Pb  Pb1  1  0.21  0.11  0.36  1.0
  Pb  Pb2  1  0.0  0.01  0.36  1.0
  Pb  Pb3  1  0.74  0.01  0.45  1.0
  Pb  Pb4  1  0.32  0.01  0.45  1.0
  Pb  Pb5  1  0.53  0.1  0.45  1.0

data_TlPb3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.81
_cell_length_b   7.06
_cell_length_c   7.06
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlPb3
_chemical_formula_sum   'Tl2 Pb6'
_cell_volume   250.9
_cell_formula_units_Z   2
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
  Tl  Tl0  2  0.05  0.73  0.02  1.0
  Pb  Pb1  2  0.05  0.05  0.95  1.0
  Pb  Pb2  2  0.05  0.27  0.04  1.0
  Pb  Pb3  2  0.05  0.48  0.95  1.0

Tl Tl Pb Pb Pb Pb Pb Pb