data_[K6Pa2I14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pa  1.5000  1.8000  1.0400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.3241]
_cell_length_b [11.2840]
_cell_length_c [9.3013]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.2572]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K3PaI7]
_chemical_formula_sum '[K6 Pa2 I14]'
_cell_volume [1056.2288]
_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
[
  K  K0  4  0.4965  0.2778  0.4889  1
  K  K1  2  0.4899  0.0000  0.8958  1
  Pa  Pa2  2  0.0486  0.0000  0.0446  1
  I  I3  4  0.1167  0.2565  0.2103  1
  I  I4  4  0.3514  0.3280  0.7364  1
  I  I5  2  0.1933  0.0000  0.8642  1
  I  I6  2  0.3569  0.5000  0.1556  1
  I  I7  2  0.3570  0.0000  0.4186  1
]