data_[Li14Ca2Al10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [5.4591]
_cell_length_b [9.2389]
_cell_length_c [9.4739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Li7CaAl5]
_chemical_formula_sum '[Li14 Ca2 Al10]'
_cell_volume [477.8265]
_cell_formula_units_Z [2]
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
[
  Li  Li0  4  0.0000  0.2862  0.4991  1.0
  Li  Li1  4  0.0000  0.3495  0.0037  1.0
  Li  Li2  2  0.0000  0.0000  0.3401  1.0
  Li  Li3  2  0.0000  0.0000  0.6500  1.0
  Li  Li4  2  0.0000  0.5000  0.7163  1.0
  Ca  Ca5  2  0.0000  0.0000  0.9955  1.0
  Al  Al6  8  0.2478  0.2481  0.7508  1.0
  Al  Al7  2  0.0000  0.5000  0.2894  1.0
]