data_[Li6Np4Ni2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Np  1.3600  1.7500  1.0000
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7799]
_cell_length_b [11.7536]
_cell_length_c [6.8615]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Np2NiSe6]
_chemical_formula_sum '[Li6 Np4 Ni2 Se12]'
_cell_volume [516.3605]
_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
[
  Li  Li0  4  0.0000  0.1684  0.5000  1
  Li  Li1  2  0.0000  0.5000  0.5000  1
  Np  Np2  4  0.0000  0.3332  0.0000  1
  Ni  Ni3  2  0.0000  0.0000  0.0000  1
  Se  Se4  8  0.2415  0.1587  0.2485  1
  Se  Se5  4  0.2341  0.0000  0.7545  1
]