data_[Tl6P6Pb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.3026]
_cell_length_b [8.8596]
_cell_length_c [18.8756]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [TlPPb]
_chemical_formula_sum '[Tl6 P6 Pb6]'
_cell_volume [2057.3572]
_cell_formula_units_Z [6]
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  Tl0  4  0.1876  0.0623  0.6027  1
  Tl  Tl1  2  0.0000  0.3713  0.5000  1
  P  P2  4  0.2361  0.8093  0.5022  1
  P  P3  2  0.0000  0.0549  0.5000  1
  Pb  Pb4  4  0.1919  0.0594  0.4213  1
  Pb  Pb5  2  0.0000  0.7556  0.5000  1
]