data_[Np4Tl4Se12]
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 [C2/m]
_cell_length_a [17.6971]
_cell_length_b [4.2229]
_cell_length_c [9.6716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9044]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NpTlSe3]
_chemical_formula_sum '[Np4 Tl4 Se12]'
_cell_volume [606.8289]
_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
[
  Np  Np0  4  0.1709  0.0000  0.5704  1
  Tl  Tl1  4  0.1113  0.5000  0.9421  1
  Se  Se2  4  0.0239  0.0000  0.6435  1
  Se  Se3  4  0.1494  0.5000  0.3548  1
  Se  Se4  4  0.2341  0.5000  0.8042  1
]