data_[Ca4Pr12Tl4]
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 [P2_1/c]
_cell_length_a [9.0554]
_cell_length_b [7.1501]
_cell_length_c [10.9665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8660]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaPr3Tl]
_chemical_formula_sum '[Ca4 Pr12 Tl4]'
_cell_volume [679.5100]
_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  4  0.2595  0.5113  0.1775  1.0
  Pr  Pr1  4  0.0968  0.2115  0.9048  1.0
  Pr  Pr2  4  0.3088  0.0146  0.2185  1.0
  Pr  Pr3  4  0.4692  0.7364  0.4957  1.0
  Tl  Tl4  4  0.0910  0.7289  0.8921  1.0
]