data_[Pa18Te36I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [14.3120]
_cell_length_b [14.3120]
_cell_length_c [11.1542]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Pa6Te12I]
_chemical_formula_sum '[Pa18 Te36 I3]'
_cell_volume [1978.6550]
_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
[
  Pa  Pa0  18  0.0576  0.5288  0.2683  1
  Te  Te1  18  0.0000  0.3745  0.5000  1
  Te  Te2  18  0.0871  0.1741  0.3518  1
  I  I3  3  0.0000  0.0000  0.0000  1
]