data_[Li2Ta6S12]
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 [P2_1/m]
_cell_length_a [10.3410]
_cell_length_b [3.3787]
_cell_length_c [11.1125]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Li(TaS2)3]
_chemical_formula_sum '[Li2 Ta6 S12]'
_cell_volume [368.2299]
_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  0.2729  0.7500  0.8517  1
  Ta  Ta1  2  0.0618  0.2500  0.1197  1
  Ta  Ta2  2  0.1237  0.7500  0.5295  1
  Ta  Ta3  2  0.4909  0.7500  0.3287  1
  S  S4  2  0.0492  0.2500  0.3580  1
  S  S5  2  0.1247  0.2500  0.9249  1
  S  S6  2  0.2382  0.7500  0.2081  1
  S  S7  2  0.2605  0.2500  0.6832  1
  S  S8  2  0.3742  0.7500  0.5038  1
  S  S9  2  0.4797  0.2500  0.1687  1
]