data_[Zr6Sc4Al6]
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 [Amm2]
_cell_length_a [4.9779]
_cell_length_b [6.1093]
_cell_length_c [10.8976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Zr3Sc2Al3]
_chemical_formula_sum '[Zr6 Sc4 Al6]'
_cell_volume [331.4086]
_cell_formula_units_Z [2]
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  4  0.5000  0.2392  0.9218  1
  Zr  Zr1  2  0.0000  0.0000  0.8354  1
  Sc  Sc2  2  0.0000  0.0000  0.3313  1
  Sc  Sc3  2  0.5000  0.0000  0.6659  1
  Al  Al4  4  0.0000  0.2429  0.5785  1
  Al  Al5  2  0.5000  0.0000  0.1667  1
]