data_[Ca2Al2Tl4Sb4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.5453]
_cell_length_b [10.5171]
_cell_length_c [7.5798]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CaAl(TlSb)2]
_chemical_formula_sum '[Ca2 Al2 Tl4 Sb4]'
_cell_volume [362.3420]
_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  0.0000  0.4221  0.0091  1.0
  Al  Al1  2  0.5000  0.3418  0.6669  1.0
  Tl  Tl2  2  0.0000  0.1630  0.3071  1.0
  Tl  Tl3  2  0.5000  0.0397  0.0195  1.0
  Sb  Sb4  2  0.0000  0.1936  0.7340  1.0
  Sb  Sb5  2  0.5000  0.4121  0.3089  1.0
]