data_[Ti2Cu26Sb6S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-43n]
_cell_length_a [10.8101]
_cell_length_b [10.8101]
_cell_length_c [10.8101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [218]
_chemical_formula_structural [TiCu13Sb3S16]
_chemical_formula_sum '[Ti2 Cu26 Sb6 S32]'
_cell_volume [1263.2664]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.0000  1
  Cu  Cu1  12  0.0000  0.0000  0.2545  1
  Cu  Cu2  8  0.2495  0.2495  0.2495  1
  Cu  Cu3  6  0.0000  0.5000  0.2500  1
  Sb  Sb4  6  0.0000  0.2500  0.5000  1
  S  S5  24  0.1200  0.3696  0.8669  1
  S  S6  8  0.1230  0.1230  0.1230  1
]