data_[Y16P2S8]
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 [Cm]
_cell_length_a [18.4190]
_cell_length_b [3.8354]
_cell_length_c [11.7970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4108]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Y8PS4]
_chemical_formula_sum '[Y16 P2 S8]'
_cell_volume [653.0285]
_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  2  0.0513  0.5000  0.7083  1
  Y  Y1  2  0.0708  0.0000  0.1750  1
  Y  Y2  2  0.1981  0.0000  0.0521  1
  Y  Y3  2  0.2007  0.0000  0.5922  1
  Y  Y4  2  0.2969  0.5000  0.3962  1
  Y  Y5  2  0.3218  0.5000  0.9585  1
  Y  Y6  2  0.4311  0.5000  0.8038  1
  Y  Y7  2  0.4657  0.0000  0.3166  1
  P  P8  2  0.0681  0.5000  0.9788  1
  S  S9  2  0.1393  0.5000  0.3834  1
  S  S10  2  0.1868  0.0000  0.8130  1
  S  S11  2  0.3315  0.5000  0.2017  1
  S  S12  2  0.3604  0.0000  0.5979  1
]