data_[Pr6Tl6Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Tl  1.6200  1.9000  1.3325
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [13.8056]
_cell_length_b [4.0159]
_cell_length_c [8.0503]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [PrTlPd]
_chemical_formula_sum '[Pr6 Tl6 Pd6]'
_cell_volume [446.3323]
_cell_formula_units_Z [6]
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
[
  Pr  Pr0  4  0.0486  0.0000  0.7670  1.0
  Pr  Pr1  2  0.2500  0.0000  0.1523  1.0
  Tl  Tl2  4  0.1157  0.5000  0.4243  1.0
  Tl  Tl3  2  0.2500  0.5000  0.8110  1.0
  Pd  Pd4  4  0.0936  0.5000  0.0608  1.0
  Pd  Pd5  2  0.2500  0.0000  0.5494  1.0
]