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 [Cm]
_cell_length_a [11.2233]
_cell_length_b [3.2292]
_cell_length_c [5.3452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3258]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Zr2ScAl]
_chemical_formula_sum '[Zr4 Sc2 Al2]'
_cell_volume [173.6300]
_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  0.0024  0.0000  0.0567  1.0
  Zr  Zr1  2  0.2642  0.5000  0.1945  1.0
  Sc  Sc2  2  0.2370  0.0000  0.6670  1.0
  Al  Al3  2  0.4964  0.0000  0.5817  1.0
]