data_[Mg15Fe1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.3049]
_cell_length_b [6.3049]
_cell_length_c [9.9396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg15Fe]
_chemical_formula_sum '[Mg15 Fe1]'
_cell_volume [342.1774]
_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  0.1593  0.3186  0.2658  1.0
  Mg  Mg1  3  0.0035  0.5018  0.0000  1.0
  Mg  Mg2  3  0.5026  0.0051  0.5000  1.0
  Mg  Mg3  2  0.6667  0.3333  0.7528  1.0
  Mg  Mg4  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe5  1  0.0000  0.0000  0.5000  1.0
]