data_[Li12Ca8Ag16]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [6.0046]
_cell_length_b [15.8849]
_cell_length_c [7.9601]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Li3(CaAg2)2]
_chemical_formula_sum '[Li12 Ca8 Ag16]'
_cell_volume [759.2582]
_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  8  0.2500  0.2241  0.7500  1.0
  Li  Li1  4  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  8  0.0000  0.1102  0.4103  1.0
  Ag  Ag3  8  0.0000  0.1772  0.0195  1.0
  Ag  Ag4  8  0.2500  0.0584  0.7500  1.0
]