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 [P222]
_cell_length_a [6.3441]
_cell_length_b [6.4018]
_cell_length_c [9.5116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [YPS4]
_chemical_formula_sum '[Y2 P2 S8]'
_cell_volume [386.3046]
_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  1  0.0000  0.5000  0.0000  1
  Y  Y1  1  0.5000  0.5000  0.5000  1
  P  P2  1  0.0000  0.0000  0.0000  1
  P  P3  1  0.0000  0.5000  0.5000  1
  S  S4  4  0.1868  0.3116  0.3743  1
  S  S5  4  0.1985  0.1855  0.8815  1
]