data_[Ca40Dy96Sc24]
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
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [19.2458]
_cell_length_b [19.2458]
_cell_length_c [19.2458]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ca5(Dy4Sc)3]
_chemical_formula_sum '[Ca40 Dy96 Sc24]'
_cell_volume [7128.7096]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.3750  1
  Ca  Ca1  16  0.0000  0.0000  0.0000  1
  Dy  Dy2  96  0.0015  0.5913  0.8559  1
  Sc  Sc3  24  0.0000  0.2500  0.1250  1
]