data_[Li4Ca12Al4]
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 [Cmcm]
_cell_length_a [5.4016]
_cell_length_b [20.7445]
_cell_length_c [5.4082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [LiCa3Al]
_chemical_formula_sum '[Li4 Ca12 Al4]'
_cell_volume [605.9987]
_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
[
  Li  Li0  4  0.0000  0.1610  0.7500  1
  Ca  Ca1  4  0.0000  0.0707  0.2500  1
  Ca  Ca2  4  0.0000  0.2508  0.2500  1
  Ca  Ca3  4  0.0000  0.4306  0.2500  1
  Al  Al4  4  0.0000  0.3414  0.7500  1
]