data_[Ca3Dy3Y12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Dy  1.2200  1.7500  1.1310
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.1095]
_cell_length_b [8.1095]
_cell_length_c [19.8686]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaDy(YS2)4]
_chemical_formula_sum '[Ca3 Dy3 Y12 S24]'
_cell_volume [1131.5766]
_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  3  0.0000  0.0000  0.6250  1.0
  Y  Y1  9  0.0052  0.5026  0.5006  1.0
  Y  Y2  3  0.0000  0.0000  0.3751  1.0
  Dy  Dy3  3  0.0000  0.0000  0.9979  1.0
  S  S4  9  0.0218  0.5109  0.7525  1.0
  S  S5  9  0.1805  0.3611  0.5801  1.0
  S  S6  3  0.0000  0.0000  0.2421  1.0
  S  S7  3  0.0000  0.0000  0.7603  1.0
]