data_[Ca8In20Ag12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6820]
_cell_length_b [27.4686]
_cell_length_c [7.5782]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2In5Ag3]
_chemical_formula_sum '[Ca8 In20 Ag12]'
_cell_volume [974.6015]
_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
[
  Ca  Ca0  4  0.0000  0.1775  0.2973  1
  Ca  Ca1  4  0.0000  0.4813  0.2247  1
  In  In2  4  0.0000  0.0543  0.3975  1
  In  In3  4  0.0000  0.1226  0.7421  1
  In  In4  4  0.0000  0.2932  0.0978  1
  In  In5  4  0.0000  0.2934  0.5062  1
  In  In6  4  0.0000  0.4002  0.5821  1
  Ag  Ag7  4  0.0000  0.0448  0.0088  1
  Ag  Ag8  4  0.0000  0.2270  0.8039  1
  Ag  Ag9  4  0.0000  0.3899  0.9747  1
]