data_[Ca12In8Ag24]
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 [Im-3m]
_cell_length_a [10.1217]
_cell_length_b [10.1217]
_cell_length_c [10.1217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ca3(InAg3)2]
_chemical_formula_sum '[Ca12 In8 Ag24]'
_cell_volume [1036.9537]
_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  12  0.0000  0.0000  0.2776  1
  In  In1  8  0.2500  0.2500  0.2500  1
  Ag  Ag2  24  0.0000  0.3421  0.6579  1
]