data_[Li6Zr2Ti4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0645]
_cell_length_b [10.5047]
_cell_length_c [6.5366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.0768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Zr(TiS3)2]
_chemical_formula_sum '[Li6 Zr2 Ti4 S12]'
_cell_volume [395.8616]
_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  0.0000  0.1630  0.5000  1.0
  Li  Li1  2  0.0000  0.5000  0.5000  1.0
  Zr  Zr2  2  0.0000  0.0000  0.0000  1.0
  Ti  Ti3  4  0.0000  0.3325  0.0000  1.0
  S  S4  8  0.2467  0.3278  0.7574  1.0
  S  S5  4  0.2364  0.5000  0.2427  1.0
]