data_[Ca4Y4Al4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4589]
_cell_length_b [3.7810]
_cell_length_c [21.0268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaYAl]
_chemical_formula_sum '[Ca4 Y4 Al4]'
_cell_volume [354.4907]
_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  2  0.0000  0.0000  0.4909  1
  Ca  Ca1  2  0.5000  0.0000  0.1049  1
  Y  Y2  2  0.0000  0.0000  0.7128  1
  Y  Y3  2  0.5000  0.0000  0.3094  1
  Al  Al4  2  0.0000  0.0000  0.8620  1
  Al  Al5  2  0.5000  0.0000  0.9358  1
]