data_[Ca16Al4]
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 [Ibam]
_cell_length_a [7.5051]
_cell_length_b [15.4044]
_cell_length_c [6.4716]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [72]
_chemical_formula_structural [Ca4Al]
_chemical_formula_sum '[Ca16 Al4]'
_cell_volume [748.1857]
_cell_formula_units_Z [4]
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  8  0.1480  0.3301  0.5000  1.0
  Ca  Ca1  8  0.1723  0.0811  0.5000  1.0
  Al  Al2  4  0.0000  0.5000  0.2500  1.0
]