data_[Y28P4S20]
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 [12.8351]
_cell_length_b [3.8667]
_cell_length_c [23.3891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8769]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y7PS5]
_chemical_formula_sum '[Y28 P4 S20]'
_cell_volume [1160.1633]
_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  0.0389  0.5000  0.7523  1
  Y  Y1  4  0.0773  0.0000  0.8929  1
  Y  Y2  4  0.0980  0.0000  0.6158  1
  Y  Y3  4  0.1340  0.5000  0.4628  1
  Y  Y4  4  0.1430  0.5000  0.0374  1
  Y  Y5  4  0.1848  0.0000  0.3226  1
  Y  Y6  4  0.2017  0.0000  0.1804  1
  P  P7  4  0.1943  0.0000  0.7328  1
  S  S8  4  0.0427  0.5000  0.3559  1
  S  S9  4  0.0601  0.5000  0.1445  1
  S  S10  4  0.2207  0.5000  0.9276  1
  S  S11  4  0.2272  0.5000  0.5710  1
  S  S12  2  0.0000  0.0000  0.0000  1
  S  S13  2  0.0000  0.0000  0.5000  1
]