data_[Mg14Zr1Al1]
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 [P-6m2]
_cell_length_a [6.3716]
_cell_length_b [6.3716]
_cell_length_c [10.1635]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg14ZrAl]
_chemical_formula_sum '[Mg14 Zr1 Al1]'
_cell_volume [357.3325]
_cell_formula_units_Z [1]
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  6  0.1625  0.3249  0.2489  1.0
  Mg  Mg1  3  0.0050  0.5025  0.5000  1.0
  Mg  Mg2  3  0.5009  0.0017  0.0000  1.0
  Mg  Mg3  2  0.6667  0.3333  0.7438  1.0
  Zr  Zr4  1  0.0000  0.0000  0.5000  1.0
  Al  Al5  1  0.0000  0.0000  0.0000  1.0
]