data_[Li6V12Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  V  1.6300  1.3500  0.7775
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [7.4166]
_cell_length_b [7.4166]
_cell_length_c [18.2279]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Li(VSe2)2]
_chemical_formula_sum '[Li6 V12 Se24]'
_cell_volume [868.3099]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.2299  1.0
  Li  Li1  3  0.0000  0.0000  0.9857  1.0
  V  V2  9  0.0287  0.5144  0.1216  1.0
  V  V3  3  0.0000  0.0000  0.6504  1.0
  Se  Se4  9  0.0004  0.5002  0.3855  1.0
  Se  Se5  9  0.1883  0.3766  0.2134  1.0
  Se  Se6  3  0.0000  0.0000  0.3690  1.0
  Se  Se7  3  0.0000  0.0000  0.8545  1.0
]