data_[Zr8Sc4Al12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.7697]
_cell_length_b [5.7815]
_cell_length_c [5.6564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.0078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr2ScAl3]
_chemical_formula_sum '[Zr8 Sc4 Al12]'
_cell_volume [472.4338]
_cell_formula_units_Z [4]
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
[
  Zr  Zr0  8  0.1700  0.3795  0.0878  1.0
  Sc  Sc1  4  0.0000  0.1338  0.7500  1.0
  Al  Al2  8  0.1648  0.1218  0.5394  1.0
  Al  Al3  4  0.0000  0.3716  0.2500  1.0
]