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 [C2/m]
_cell_length_a [20.5589]
_cell_length_b [3.9777]
_cell_length_c [7.1742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5469]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiNbSe3]
_chemical_formula_sum '[Li4 Nb4 Se12]'
_cell_volume [581.6041]
_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  0.0845  0.5000  0.4019  1
  Nb  Nb1  4  0.1170  0.0000  0.8357  1
  Se  Se2  4  0.0031  0.0000  0.7400  1
  Se  Se3  4  0.1526  0.5000  0.0366  1
  Se  Se4  4  0.1662  0.0000  0.5545  1
]