data_[Ti4In4Au4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0532]
_cell_length_b [3.5960]
_cell_length_c [12.8402]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TiInAuS3]
_chemical_formula_sum '[Ti4 In4 Au4 S12]'
_cell_volume [510.3629]
_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
[
  Ti  Ti0  4  0.0479  0.7500  0.6356  1
  In  In1  4  0.1248  0.7500  0.0370  1
  Au  Au2  4  0.2196  0.2500  0.8633  1
  S  S3  4  0.0360  0.2500  0.7684  1
  S  S4  4  0.0869  0.7500  0.4398  1
  S  S5  4  0.2459  0.2500  0.1511  1
]