data_[Y2P2S8]
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 [P-1]
_cell_length_a [6.4658]
_cell_length_b [6.6158]
_cell_length_c [7.7616]
_cell_angle_alpha [88.2759]
_cell_angle_beta [87.5770]
_cell_angle_gamma [83.4258]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [YPS4]
_chemical_formula_sum '[Y2 P2 S8]'
_cell_volume [329.4306]
_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  0.2076  0.7102  0.0570  1.0
  P  P1  2  0.3040  0.2564  0.8186  1.0
  S  S2  2  0.0929  0.5080  0.7653  1.0
  S  S3  2  0.1232  0.0206  0.7931  1.0
  S  S4  2  0.3806  0.2780  0.0740  1.0
  S  S5  2  0.4374  0.7639  0.3361  1.0
]