data_[Mg3Zn21Ga36]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.6378]
_cell_length_b [11.6378]
_cell_length_c [9.4233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgZn7Ga12]
_chemical_formula_sum '[Mg3 Zn21 Ga36]'
_cell_volume [1105.2965]
_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  3  0.0000  0.0000  0.0000  1.0
  Zn  Zn1  18  0.0138  0.1415  0.7406  1.0
  Zn  Zn2  3  0.0000  0.0000  0.5000  1.0
  Ga  Ga3  18  0.0417  0.7800  0.9276  1.0
  Ga  Ga4  18  0.0501  0.5007  0.1413  1.0
]