data_[Ca6Al9]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.7699]
_cell_length_b [4.7699]
_cell_length_c [19.3201]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca2Al3]
_chemical_formula_sum '[Ca6 Al9]'
_cell_volume [380.6730]
_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  0.4074  1
  Al  Al1  6  0.0000  0.0000  0.1540  1
  Al  Al2  3  0.0000  0.0000  0.0000  1
]