data_[Mg15Cu1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.3059]
_cell_length_b [6.3059]
_cell_length_c [10.1571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg15Cu]
_chemical_formula_sum '[Mg15 Cu1]'
_cell_volume [349.7767]
_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  0.3269  0.1635  0.2431  1.0
  Mg  Mg1  3  0.0031  0.5015  0.0000  1.0
  Mg  Mg2  3  0.5008  0.0017  0.5000  1.0
  Mg  Mg3  2  0.3333  0.6667  0.7479  1.0
  Mg  Mg4  1  0.0000  0.0000  0.5000  1.0
  Cu  Cu5  1  0.0000  0.0000  0.0000  1.0
]