data_[La6Pr1Tl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Pr  1.1300  1.8500  1.0600
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9818]
_cell_length_b [4.9818]
_cell_length_c [12.7315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [La6PrTl2]
_chemical_formula_sum '[La6 Pr1 Tl2]'
_cell_volume [315.9761]
_cell_formula_units_Z [1]
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
[
  La  La0  4  0.0000  0.5000  0.2834  1
  La  La1  1  0.0000  0.0000  0.5000  1
  La  La2  1  0.5000  0.5000  0.5000  1
  Pr  Pr3  1  0.0000  0.0000  0.0000  1
  Tl  Tl4  2  0.5000  0.5000  0.1115  1
]