data_[Li8Ta4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.2224]
_cell_length_b [7.0690]
_cell_length_c [6.3006]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.9041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2TaS3]
_chemical_formula_sum '[Li8 Ta4 S12]'
_cell_volume [483.0186]
_cell_formula_units_Z [4]
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  8  0.1592  0.4310  0.5990  1
  Ta  Ta1  4  0.0000  0.0717  0.2500  1
  S  S2  8  0.1571  0.0762  0.6168  1
  S  S3  4  0.0000  0.4024  0.2500  1
]