data_[Mg4Zr2Al2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [5.8667]
_cell_length_b [9.8208]
_cell_length_c [2.9026]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Mg2ZrAl]
_chemical_formula_sum '[Mg4 Zr2 Al2]'
_cell_volume [167.2344]
_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
[
  Mg  Mg0  4  0.2500  0.2500  0.0000  1
  Zr  Zr1  2  0.0000  0.5000  0.5000  1
  Al  Al2  2  0.0000  0.0000  0.5000  1
]