data_[Np6Tl4Se16]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P6_3mc]
_cell_length_a [8.3566]
_cell_length_b [8.3566]
_cell_length_c [15.3128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Np3(TlSe4)2]
_chemical_formula_sum '[Np6 Tl4 Se16]'
_cell_volume [926.0583]
_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  6  0.1644  0.3289  0.2478  1
  Tl  Tl1  2  0.3333  0.6667  0.5057  1
  Tl  Tl2  2  0.3333  0.6667  0.9444  1
  Se  Se3  6  0.0322  0.5161  0.3471  1
  Se  Se4  6  0.1549  0.3099  0.6529  1
  Se  Se5  2  0.0000  0.0000  0.3470  1
  Se  Se6  2  0.3333  0.6667  0.1533  1
]