data_[Ca16Tl4Pb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.1804]
_cell_length_b [14.4140]
_cell_length_c [6.9996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.9440]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca4TlPb]
_chemical_formula_sum '[Ca16 Tl4 Pb4]'
_cell_volume [871.5801]
_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
[
  Ca  Ca0  8  0.1278  0.1757  0.0861  1.0
  Ca  Ca1  8  0.1977  0.4428  0.2675  1.0
  Tl  Tl2  4  0.0000  0.0102  0.2500  1.0
  Pb  Pb3  4  0.0000  0.3601  0.7500  1.0
]