data_[Np2Tl2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Np  1.3600  1.7500  1.0000
  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 [8.1874]
_cell_length_b [13.2337]
_cell_length_c [7.9028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6457]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NpTlI6]
_chemical_formula_sum '[Np2 Tl2 I12]'
_cell_volume [820.3769]
_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
[
  Np  Np0  2  0.0000  0.5000  0.5000  1
  Tl  Tl1  2  0.0000  0.0000  0.0000  1
  I  I2  8  0.1970  0.3422  0.7330  1
  I  I3  4  0.2500  0.0000  0.7003  1
]