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 [C2/m]
_cell_length_a [13.5362]
_cell_length_b [3.6210]
_cell_length_c [7.3315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaYAl]
_chemical_formula_sum '[Ca4 Y4 Al4]'
_cell_volume [345.6267]
_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  4  0.1453  0.5000  0.3196  1.0
  Y  Y1  4  0.1352  0.5000  0.8236  1.0
  Al  Al2  2  0.0000  0.0000  0.0000  1.0
  Al  Al3  2  0.0000  0.0000  0.5000  1.0
]