data_[Li2Ta2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ta  1.5000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.5975]
_cell_length_b [6.7842]
_cell_length_c [10.3832]
_cell_angle_alpha [99.7049]
_cell_angle_beta [99.9050]
_cell_angle_gamma [104.7719]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiTaSe3]
_chemical_formula_sum '[Li2 Ta2 Se6]'
_cell_volume [235.3032]
_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  0.3486  0.0098  0.1764  1
  Ta  Ta1  2  0.1099  0.4747  0.3043  1
  Se  Se2  2  0.0849  0.7508  0.9124  1
  Se  Se3  2  0.2479  0.2553  0.7203  1
  Se  Se4  2  0.4026  0.7203  0.5826  1
]