data_[Np9Tl12Ni3Se24]
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
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1694]
_cell_length_b [8.1694]
_cell_length_c [23.4820]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Np3Tl4NiSe8]
_chemical_formula_sum '[Np9 Tl12 Ni3 Se24]'
_cell_volume [1357.1915]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.0000  1
  Tl  Tl1  9  0.0000  0.5000  0.5000  1
  Tl  Tl2  3  -0.0000  -0.0000  0.5000  1
  Ni  Ni3  3  -0.0000  -0.0000  0.0000  1
  Se  Se4  18  0.0143  0.5072  0.7315  1
  Se  Se5  6  0.0000  0.0000  0.2642  1
]