data_[Pr3Tl6In3Br18]
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
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.2399]
_cell_length_b [8.2399]
_cell_length_c [21.3041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [PrTl2InBr6]
_chemical_formula_sum '[Pr3 Tl6 In3 Br18]'
_cell_volume [1252.6726]
_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  0.6781  1.0
  Tl  Tl1  3  0.0000  0.0000  0.4731  1.0
  Tl  Tl2  3  0.0000  0.0000  0.9814  1.0
  In  In3  3  0.0000  0.0000  0.1868  1.0
  Br  Br4  9  0.0106  0.3937  0.4164  1.0
  Br  Br5  9  0.0662  0.6858  0.2569  1.0
]