data_[Y10S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7627]
_cell_length_b [11.6859]
_cell_length_c [6.7656]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y5S6]
_chemical_formula_sum '[Y10 S12]'
_cell_volume [504.8969]
_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  0.0000  0.1627  0.5000  1.0
  Y  Y1  4  0.0000  0.3346  0.0000  1.0
  Y  Y2  2  0.0000  0.5000  0.5000  1.0
  S  S3  8  0.2492  0.3329  0.7487  1.0
  S  S4  4  0.2497  0.5000  0.2458  1.0
]