data_[Li2V2Se6]
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 [P1]
_cell_length_a [6.0131]
_cell_length_b [6.6688]
_cell_length_c [6.7886]
_cell_angle_alpha [60.7538]
_cell_angle_beta [76.7941]
_cell_angle_gamma [89.4045]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiVSe3]
_chemical_formula_sum '[Li2 V2 Se6]'
_cell_volume [229.5968]
_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  1  0.1762  0.2820  0.4172  1.0
  Li  Li1  1  0.5511  0.9990  0.0131  1.0
  V  V2  1  0.1402  0.6588  0.7135  1.0
  V  V3  1  0.6461  0.6611  0.7067  1.0
  Se  Se4  1  0.3265  0.6553  0.0102  1.0
  Se  Se5  1  0.4092  0.3769  0.6923  1.0
  Se  Se6  1  0.4678  0.9648  0.4241  1.0
  Se  Se7  1  0.8266  0.6705  0.0001  1.0
  Se  Se8  1  0.8986  0.3524  0.7339  1.0
  Se  Se9  1  0.9773  0.9361  0.3992  1.0
]