data_[Ca6Zn9Ga3Cu36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.7148]
_cell_length_b [8.7148]
_cell_length_c [12.3347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Zn3GaCu12]
_chemical_formula_sum '[Ca6 Zn9 Ga3 Cu36]'
_cell_volume [811.2900]
_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
[
  Ca  Ca0  6  0.0000  0.0000  0.2890  1
  Zn  Zn1  9  0.0000  0.5000  0.5000  1
  Ga  Ga2  3  0.0000  0.0000  0.0000  1
  Cu  Cu3  18  0.0181  0.5090  0.7057  1
  Cu  Cu4  18  0.0403  0.5201  0.1016  1
]