data_[Li4Nb4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [9.1457]
_cell_length_b [10.7281]
_cell_length_c [6.4104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [LiNbSe3]
_chemical_formula_sum '[Li4 Nb4 Se12]'
_cell_volume [590.8323]
_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
[
  Li  Li0  4  0.0165  0.2493  0.1654  1.0
  Nb  Nb1  4  0.3504  0.4999  0.8327  1.0
  Se  Se2  4  0.0880  0.0104  0.2050  1.0
  Se  Se3  4  0.2340  0.3314  0.5330  1.0
  Se  Se4  4  0.2410  0.3334  0.0368  1.0
]