data_[Ca3Y12Sc3S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.0769]
_cell_length_b [8.0769]
_cell_length_c [19.3815]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaY4ScS8]
_chemical_formula_sum '[Ca3 Y12 Sc3 S24]'
_cell_volume [1094.9745]
_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  0.6223  1.0
  Y  Y1  9  0.0053  0.5027  0.5006  1.0
  Y  Y2  3  0.0000  0.0000  0.3772  1.0
  Sc  Sc3  3  0.0000  0.0000  0.9974  1.0
  S  S4  9  0.0284  0.5142  0.7495  1.0
  S  S5  9  0.1842  0.3683  0.5837  1.0
  S  S6  3  0.0000  0.0000  0.2426  1.0
  S  S7  3  0.0000  0.0000  0.7594  1.0
]