data_[Pa4V4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pa  1.5000  1.8000  1.0400
  V  1.6300  1.3500  0.7775
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7780]
_cell_length_b [4.4657]
_cell_length_c [11.8098]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.6508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PaVI]
_chemical_formula_sum '[Pa4 V4 I4]'
_cell_volume [356.7383]
_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  0.0464  0.0000  0.3525  1
  V  V1  4  0.1714  0.5000  0.5238  1
  I  I2  4  0.1956  0.5000  0.1669  1
]