data_[Zr12Tl4Pb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Pnnm]
_cell_length_a [8.8603]
_cell_length_b [9.3914]
_cell_length_c [5.0735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [58]
_chemical_formula_structural [Zr6Tl2Pb]
_chemical_formula_sum '[Zr12 Tl4 Pb2]'
_cell_volume [422.1679]
_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
[
  Zr  Zr0  4  0.0023  0.8338  0.0000  1.0
  Zr  Zr1  4  0.1656  0.5866  0.5000  1.0
  Zr  Zr2  4  0.1685  0.9272  0.5000  1.0
  Tl  Tl3  4  0.1661  0.2531  0.5000  1.0
  Pb  Pb4  2  0.0000  0.5000  0.0000  1.0
]