data_[Ca9La9Y3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1965]
_cell_length_b [8.1965]
_cell_length_c [19.9128]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca3La3YS8]
_chemical_formula_sum '[Ca9 La9 Y3 S24]'
_cell_volume [1158.5671]
_cell_formula_units_Z [3]
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
[
  Ca  Ca0  9  0.0000  0.5000  0.5000  1.0
  La  La1  9  0.0000  0.5000  0.0000  1.0
  Y  Y2  3  0.0000  0.0000  0.0000  1.0
  S  S3  18  0.0165  0.5082  0.7476  1.0
  S  S4  6  0.0000  0.0000  0.2465  1.0
]