data_[Ca12Pr20Tl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Ibam]
_cell_length_a [12.3651]
_cell_length_b [16.8348]
_cell_length_c [7.0179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ca3Pr5Tl2]
_chemical_formula_sum '[Ca12 Pr20 Tl8]'
_cell_volume [1460.8684]
_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  0.2155  0.1764  0.5000  1
  Ca  Ca1  4  0.0000  0.0000  0.2500  1
  Pr  Pr2  8  0.0000  0.3117  0.2500  1
  Pr  Pr3  8  0.2201  0.4506  0.5000  1
  Pr  Pr4  4  0.0000  0.5000  0.2500  1
  Tl  Tl5  8  0.0746  0.1599  0.0000  1
]