data_[Li4Ta6S16]
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/m]
_cell_length_a [12.4464]
_cell_length_b [6.9959]
_cell_length_c [6.1085]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1069]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ta3S8]
_chemical_formula_sum '[Li4 Ta6 S16]'
_cell_volume [528.8785]
_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  4  0.2309  0.5000  0.5596  1
  Ta  Ta1  4  0.0000  0.2632  0.0000  1
  Ta  Ta2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.1153  0.2422  0.3518  1
  S  S4  4  0.1154  0.0000  0.8522  1
  S  S5  4  0.1192  0.5000  0.8786  1
]