data_[Pr3Sc3Tl6O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.8023]
_cell_length_b [5.8023]
_cell_length_c [15.3113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [PrScTl2O6]
_chemical_formula_sum '[Pr3 Sc3 Tl6 O18]'
_cell_volume [446.4170]
_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  3  0.0000  0.0000  0.8039  1.0
  Sc  Sc1  3  0.0000  0.0000  0.3152  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0248  1.0
  Tl  Tl3  3  0.0000  0.0000  0.5320  1.0
  O  O4  9  0.0105  0.3677  0.5845  1.0
  O  O5  9  0.0602  0.6768  0.0775  1.0
]