data_[Y12As4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.6102]
_cell_length_b [13.2495]
_cell_length_c [6.7055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Y3AsS6]
_chemical_formula_sum '[Y12 As4 S24]'
_cell_volume [942.6626]
_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  8  0.1834  0.1010  0.4826  1
  Y  Y1  4  0.0000  0.4021  0.3933  1
  As  As2  4  0.0000  0.1776  0.0112  1
  S  S3  8  0.1601  0.2595  0.1825  1
  S  S4  8  0.1645  0.4731  0.6863  1
  S  S5  4  0.0000  0.0159  0.2411  1
  S  S6  4  0.0000  0.2306  0.6371  1
]