data_[Mg9Zn6Cu21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.0366]
_cell_length_b [5.0366]
_cell_length_c [24.2642]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Mg3Zn2Cu7]
_chemical_formula_sum '[Mg9 Zn6 Cu21]'
_cell_volume [533.0439]
_cell_formula_units_Z [3]
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  0.0000  0.0000  0.1423  1.0
  Mg  Mg1  3  0.0000  0.0000  0.0000  1.0
  Zn  Zn2  6  0.0000  0.0000  0.3336  1.0
  Cu  Cu3  18  0.0041  0.5020  0.9146  1.0
  Cu  Cu4  3  -0.0000  -0.0000  0.5000  1.0
]