data_[Pa4Se4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [8.1695]
_cell_length_b [8.0827]
_cell_length_c [14.8974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.2131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [PaSeI3]
_chemical_formula_sum '[Pa4 Se4 I12]'
_cell_volume [975.9139]
_cell_formula_units_Z [4]
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  4  0.0755  0.3841  0.1420  1
  Se  Se1  4  0.1344  0.1403  0.2900  1
  I  I2  4  0.1433  0.2906  0.5370  1
  I  I3  4  0.2347  0.4121  0.8059  1
  I  I4  4  0.3677  0.2327  0.0792  1
]