data_[Y4Zr8Al4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3980]
_cell_length_b [20.9557]
_cell_length_c [4.2433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YZr2Al]
_chemical_formula_sum '[Y4 Zr8 Al4]'
_cell_volume [391.0755]
_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
[
  Y  Y0  4  0.0000  0.3056  0.2500  1
  Zr  Zr1  4  0.0000  0.0568  0.7500  1
  Zr  Zr2  4  0.0000  0.4408  0.7500  1
  Al  Al3  4  0.0000  0.1581  0.2500  1
]