data_[Ca9Al9Ga27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.4133]
_cell_length_b [6.4133]
_cell_length_c [27.7452]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaAlGa3]
_chemical_formula_sum '[Ca9 Al9 Ga27]'
_cell_volume [988.2760]
_cell_formula_units_Z [9]
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  0.2307  1
  Ca  Ca1  3  0.0000  0.0000  0.0000  1
  Al  Al2  6  0.0000  0.0000  0.4002  1
  Al  Al3  3  -0.0000  -0.0000  0.5000  1
  Ga  Ga4  18  0.0685  0.5343  0.7817  1
  Ga  Ga5  9  0.0000  0.5000  0.0000  1
]