data_[Li24Ca16]
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
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [11.1280]
_cell_length_b [16.3311]
_cell_length_c [6.4292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Li3Ca2]
_chemical_formula_sum '[Li24 Ca16]'
_cell_volume [1168.3955]
_cell_formula_units_Z [8]
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  16  0.0727  0.1184  0.7367  1
  Li  Li1  8  0.0000  0.0000  0.4261  1
  Ca  Ca2  16  0.0778  0.1990  0.2353  1
]