data_[Y16P8S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.1684]
_cell_length_b [11.1901]
_cell_length_c [7.8983]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.8374]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y8P4S3]
_chemical_formula_sum '[Y16 P8 S6]'
_cell_volume [699.9604]
_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
[
  Y  Y0  4  0.0000  0.2466  0.0000  1
  Y  Y1  4  0.0000  0.2530  0.5000  1
  Y  Y2  4  0.2471  0.0000  0.4902  1
  Y  Y3  4  0.2499  0.5000  0.9967  1
  P  P4  4  0.2500  0.2500  0.0000  1
  P  P5  2  0.0000  0.0000  0.0000  1
  P  P6  2  0.0000  0.5000  0.5000  1
  S  S7  4  0.2500  0.2500  0.5000  1
  S  S8  2  0.0000  0.0000  0.5000  1
]