data_[Ca3Zn18Ga36]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [12.0435]
_cell_length_b [12.0435]
_cell_length_c [8.8703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca(ZnGa2)6]
_chemical_formula_sum '[Ca3 Zn18 Ga36]'
_cell_volume [1114.2349]
_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  3  0.0000  0.0000  0.0000  1.0
  Zn  Zn1  18  0.0291  0.5146  0.2319  1.0
  Ga  Ga2  18  0.0000  0.3925  0.5000  1.0
  Ga  Ga3  18  0.0808  0.1616  0.3159  1.0
]