data_[Li4Ca16Ag2]
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 [C2/m]
_cell_length_a [19.5280]
_cell_length_b [5.5942]
_cell_length_c [7.4425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li2Ca8Ag]
_chemical_formula_sum '[Li4 Ca16 Ag2]'
_cell_volume [775.6845]
_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  0.1823  0.0000  0.7150  1.0
  Ca  Ca1  4  0.0230  0.0000  0.7824  1.0
  Ca  Ca2  4  0.0926  0.5000  0.4363  1.0
  Ca  Ca3  4  0.1570  0.5000  0.9641  1.0
  Ca  Ca4  4  0.2020  0.0000  0.3019  1.0
  Ag  Ag5  2  0.0000  0.5000  0.0000  1.0
]