data_[Zn6Ga39]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5100]
_cell_length_b [8.5100]
_cell_length_c [17.3033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zn2Ga13]
_chemical_formula_sum '[Zn6 Ga39]'
_cell_volume [1085.2111]
_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
[
  Zn  Zn0  6  0.0000  0.0000  0.3463  1
  Ga  Ga1  18  0.0013  0.5006  0.3035  1
  Ga  Ga2  18  0.1059  0.8941  0.8824  1
  Ga  Ga3  3  -0.0000  -0.0000  0.5000  1
]