data_[Ca12In12Ag8]
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 [Pnma]
_cell_length_a [8.2576]
_cell_length_b [17.2218]
_cell_length_c [6.0765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3In3Ag2]
_chemical_formula_sum '[Ca12 In12 Ag8]'
_cell_volume [864.1475]
_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  8  0.0338  0.6089  0.6186  1
  Ca  Ca1  4  0.1683  0.7500  0.1403  1
  In  In2  8  0.1834  0.5341  0.1016  1
  In  In3  4  0.1787  0.2500  0.1524  1
  Ag  Ag4  8  0.1117  0.1177  0.8897  1
]