data_[Ca4La4Al4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.1182]
_cell_length_b [5.1289]
_cell_length_c [6.9082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.1475]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaLaAl]
_chemical_formula_sum '[Ca4 La4 Al4]'
_cell_volume [362.2201]
_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  0.1210  0.5000  0.1829  1.0
  Ca  Ca1  2  0.2629  0.0000  0.0050  1.0
  La  La2  2  0.0053  0.5000  0.5679  1.0
  La  La3  2  0.3775  0.5000  0.7161  1.0
  Al  Al4  2  0.1894  0.0000  0.5053  1.0
  Al  Al5  2  0.4359  0.5000  0.2442  1.0
]