data_[Ca6Al6]
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 [Cm]
_cell_length_a [11.9420]
_cell_length_b [3.8783]
_cell_length_c [7.2254]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5170]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaAl]
_chemical_formula_sum '[Ca6 Al6]'
_cell_volume [315.4100]
_cell_formula_units_Z [6]
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  2  0.2001  0.5000  0.9157  1
  Ca  Ca1  2  0.2009  0.5000  0.3797  1
  Ca  Ca2  2  0.4938  0.5000  0.5449  1
  Al  Al3  2  0.0019  0.0000  0.0293  1
  Al  Al4  2  0.3711  0.0000  0.7774  1
  Al  Al5  2  0.3988  0.0000  0.1863  1
]