data_[Li4Ti2Ir4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ti  1.5400  1.4000  0.8517
  Ir  2.2000  1.3500  0.7650
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.1027]
_cell_length_b [10.5092]
_cell_length_c [6.4568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1037]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ti(IrS3)2]
_chemical_formula_sum '[Li4 Ti2 Ir4 S12]'
_cell_volume [391.2976]
_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  0.1668  0.0000  1.0
  Ti  Ti1  2  0.0000  0.0000  0.5000  1.0
  Ir  Ir2  4  0.0000  0.3329  0.5000  1.0
  S  S3  8  0.2475  0.1729  0.7175  1.0
  S  S4  4  0.2378  0.5000  0.7183  1.0
]