data_[Y12Si2P4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Si  1.9000  1.1000  0.5400
  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 [17.4317]
_cell_length_b [3.9980]
_cell_length_c [7.9918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y6SiP2S3]
_chemical_formula_sum '[Y12 Si2 P4 S6]'
_cell_volume [542.0233]
_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  0.0013  0.0000  0.2478  1
  Y  Y1  4  0.1652  0.5000  0.0877  1
  Y  Y2  4  0.1689  0.5000  0.5784  1
  Si  Si3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1673  0.0000  0.3347  1
  S  S5  4  0.1676  0.0000  0.8321  1
  S  S6  2  0.0000  0.5000  0.5000  1
]