data_[Ba6Ca9Al27]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.8107]
_cell_length_b [5.8107]
_cell_length_c [35.7515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba2(CaAl3)3]
_chemical_formula_sum '[Ba6 Ca9 Al27]'
_cell_volume [1045.3890]
_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
[
  Ba  Ba0  3  0.0000  0.0000  0.2169  1.0
  Ba  Ba1  3  0.0000  0.0000  0.4982  1.0
  Ca  Ca2  3  0.0000  0.0000  0.3176  1.0
  Ca  Ca3  3  0.0000  0.0000  0.6830  1.0
  Ca  Ca4  3  0.0000  0.0000  0.7798  1.0
  Al  Al5  9  0.0100  0.5050  0.2708  1.0
  Al  Al6  9  0.1723  0.3446  0.0638  1.0
  Al  Al7  3  0.0000  0.0000  0.0006  1.0
  Al  Al8  3  0.0000  0.0000  0.1214  1.0
  Al  Al9  3  0.0000  0.0000  0.8786  1.0
]