data_[Ca4Tl2Pb2]
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 [Cm]
_cell_length_a [12.5397]
_cell_length_b [3.6167]
_cell_length_c [5.7129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7911]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2TlPb]
_chemical_formula_sum '[Ca4 Tl2 Pb2]'
_cell_volume [245.2847]
_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
[
  Ca  Ca0  2  0.2623  0.5000  0.3257  1
  Ca  Ca1  2  0.4870  0.5000  0.9207  1
  Tl  Tl2  2  0.2361  0.0000  0.8186  1
  Pb  Pb3  2  0.0148  0.5000  0.4350  1
]