data_[Li12Ca2Ag12]
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 [Immm]
_cell_length_a [5.6079]
_cell_length_b [9.0115]
_cell_length_c [9.7668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Li6CaAg6]
_chemical_formula_sum '[Li12 Ca2 Ag12]'
_cell_volume [493.5713]
_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  0.0000  0.3561  1
  Li  Li1  4  0.0000  0.3455  0.0000  1
  Li  Li2  4  0.0000  0.5000  0.2969  1
  Ca  Ca3  2  0.0000  0.0000  0.0000  1
  Ag  Ag4  8  0.2500  0.2500  0.2500  1
  Ag  Ag5  4  0.0000  0.2819  0.5000  1
]