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 [3.5989]
_cell_length_b [6.7891]
_cell_length_c [10.3914]
_cell_angle_alpha [99.7200]
_cell_angle_beta [99.8768]
_cell_angle_gamma [104.7799]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [LiTaSe3]
_chemical_formula_sum '[Li2 Ta2 Se6]'
_cell_volume [235.7583]
_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  0.3488  0.0101  0.1765  1.0
  Ta  Ta1  2  0.1094  0.4746  0.3044  1.0
  Se  Se2  2  0.0851  0.7510  0.9124  1.0
  Se  Se3  2  0.2477  0.2554  0.7204  1.0
  Se  Se4  2  0.4025  0.7203  0.5827  1.0
]