data_[Ca20Tl8Ge8]
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
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [17.2049]
_cell_length_b [7.8029]
_cell_length_c [7.7708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca5(TlGe)2]
_chemical_formula_sum '[Ca20 Tl8 Ge8]'
_cell_volume [1043.2165]
_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  16  0.1232  0.1788  0.3231  1
  Ca  Ca1  4  0.0000  0.0000  0.0000  1
  Tl  Tl2  8  0.2198  0.0000  0.0000  1
  Ge  Ge3  8  0.0000  0.1173  0.6181  1
]