data_[Li1W2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  W  2.3600  1.3500  0.7667
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.9514]
_cell_length_b [2.9514]
_cell_length_c [7.6848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [LiW2Se]
_chemical_formula_sum '[Li1 W2 Se1]'
_cell_volume [66.9393]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.5209  1
  W  W1  1  0.0000  0.0000  0.9767  1
  W  W2  1  0.5000  0.5000  0.2303  1
  Se  Se3  1  0.5000  0.5000  0.7721  1
]