data_[Zr4Sc2Al2]
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 [Pmm2]
_cell_length_a [5.0638]
_cell_length_b [6.0576]
_cell_length_c [5.5672]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Zr2ScAl]
_chemical_formula_sum '[Zr4 Sc2 Al2]'
_cell_volume [170.7692]
_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  2  0.5000  0.2491  0.7242  1.0
  Zr  Zr1  1  0.0000  0.5000  0.9274  1.0
  Zr  Zr2  1  0.5000  0.0000  0.1956  1.0
  Sc  Sc3  2  0.0000  0.2527  0.4070  1.0
  Al  Al4  1  0.0000  0.0000  0.8983  1.0
  Al  Al5  1  0.5000  0.5000  0.2301  1.0
]