data_[Y8Ti4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7293]
_cell_length_b [16.1959]
_cell_length_c [11.1665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y2TiCuS5]
_chemical_formula_sum '[Y8 Ti4 Cu4 S20]'
_cell_volume [674.4552]
_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
[
  Y  Y0  4  0.0000  0.1138  0.6921  1.0
  Y  Y1  4  0.0000  0.1284  0.3088  1.0
  Ti  Ti2  4  0.0000  0.1913  0.0139  1.0
  Cu  Cu3  4  0.0000  0.4336  0.4475  1.0
  S  S4  4  0.0000  0.0497  0.0580  1.0
  S  S5  4  0.0000  0.2874  0.6661  1.0
  S  S6  4  0.0000  0.3051  0.3582  1.0
  S  S7  4  0.0000  0.3506  0.0050  1.0
  S  S8  4  0.0000  0.4966  0.7743  1.0
]