data_[Ca2Pr10Tl10]
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 [C2/m]
_cell_length_a [17.5853]
_cell_length_b [5.9428]
_cell_length_c [7.2631]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(PrTl)5]
_chemical_formula_sum '[Ca2 Pr10 Tl10]'
_cell_volume [715.5850]
_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  0.0000  0.0000  1
  Pr  Pr1  4  0.1251  0.5000  0.6780  1
  Pr  Pr2  4  0.1901  0.5000  0.2257  1
  Pr  Pr3  2  0.0000  0.0000  0.5000  1
  Tl  Tl4  4  0.1627  0.0000  0.3857  1
  Tl  Tl5  4  0.1665  0.0000  0.9463  1
  Tl  Tl6  2  0.0000  0.5000  0.0000  1
]