data_[Pa2Tl2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2487]
_cell_length_b [13.5706]
_cell_length_c [7.9993]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5747]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PaTlI6]
_chemical_formula_sum '[Pa2 Tl2 I12]'
_cell_volume [858.2328]
_cell_formula_units_Z [2]
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
[
  Pa  Pa0  2  0.0000  0.5000  0.5000  1
  Tl  Tl1  2  0.0000  0.0000  0.0000  1
  I  I2  8  0.2031  0.3451  0.7258  1
  I  I3  4  0.2386  0.5000  0.2878  1
]