data_[Li2Nb2Se6]
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 [P2_1/m]
_cell_length_a [3.2315]
_cell_length_b [11.9073]
_cell_length_c [7.1518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0492]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [LiNbSe3]
_chemical_formula_sum '[Li2 Nb2 Se6]'
_cell_volume [268.0839]
_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  2  0.0142  0.7500  0.9870  1.0
  Nb  Nb1  2  0.2494  0.2500  0.5940  1.0
  Se  Se2  4  0.1422  0.6019  0.2559  1.0
  Se  Se3  2  0.3699  0.7500  0.6946  1.0
]