data_[Li3Ca4Al1]
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 [Pmm2]
_cell_length_a [3.8378]
_cell_length_b [5.1225]
_cell_length_c [12.2689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Li3Ca4Al]
_chemical_formula_sum '[Li3 Ca4 Al1]'
_cell_volume [241.1981]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.4305  1.0
  Li  Li1  1  0.0000  0.5000  0.5673  1.0
  Li  Li2  1  0.5000  0.0000  0.9407  1.0
  Ca  Ca3  1  0.0000  0.0000  0.1427  1.0
  Ca  Ca4  1  0.0000  0.5000  0.8591  1.0
  Ca  Ca5  1  0.5000  0.0000  0.6585  1.0
  Ca  Ca6  1  0.5000  0.5000  0.3326  1.0
  Al  Al7  1  0.5000  0.5000  0.0687  1.0
]