data_[Pr12Tl3Ni6]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.9377]
_cell_length_b [4.9377]
_cell_length_c [28.0765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pr4TlNi2]
_chemical_formula_sum '[Pr12 Tl3 Ni6]'
_cell_volume [592.8249]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3873  1
  Pr  Pr1  6  0.0000  0.0000  0.7964  1
  Tl  Tl2  3  0.0000  0.0000  0.0000  1
  Ni  Ni3  6  0.0000  0.0000  0.1005  1
]