data_[Mg7Fe1]
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 [6.1954]
_cell_length_b [6.1954]
_cell_length_c [4.9367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg7Fe]
_chemical_formula_sum '[Mg7 Fe1]'
_cell_volume [164.1018]
_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  3  0.3171  0.1586  0.5000  1
  Mg  Mg1  3  0.5003  0.4997  0.0000  1
  Mg  Mg2  1  0.3333  0.6667  0.5000  1
  Fe  Fe3  1  0.0000  0.0000  0.0000  1
]