data_[Dy12Al42]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Dy  1.2200  1.7500  1.1310
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5241]
_cell_length_b [5.5241]
_cell_length_c [39.9534]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Dy2Al7]
_chemical_formula_sum '[Dy12 Al42]'
_cell_volume [1055.8507]
_cell_formula_units_Z [6]
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
[
  Dy  Dy0  6  0.0000  0.0000  0.0536  1.0
  Dy  Dy1  6  0.0000  0.0000  0.1499  1.0
  Al  Al2  18  0.0039  0.5019  0.8890  1.0
  Al  Al3  9  0.0000  0.5000  0.0000  1.0
  Al  Al4  6  0.0000  0.0000  0.2785  1.0
  Al  Al5  6  0.0000  0.0000  0.3889  1.0
  Al  Al6  3  -0.0000  -0.0000  0.5000  1.0
]