data_[Pr12Tl4P4]
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
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.2659]
_cell_length_b [4.1617]
_cell_length_c [16.0350]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Pr3TlP]
_chemical_formula_sum '[Pr12 Tl4 P4]'
_cell_volume [618.3412]
_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
[
  Pr  Pr0  4  0.0274  0.2500  0.8934  1
  Pr  Pr1  4  0.1596  0.2500  0.4844  1
  Pr  Pr2  4  0.1873  0.7500  0.7073  1
  Tl  Tl3  4  0.0986  0.7500  0.3194  1
  P  P4  4  0.1676  0.2500  0.0541  1
]