data_[Ca8In12Ag16]
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 [Cmce]
_cell_length_a [6.1480]
_cell_length_b [17.4469]
_cell_length_c [7.9030]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2In3Ag4]
_chemical_formula_sum '[Ca8 In12 Ag16]'
_cell_volume [847.7031]
_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  0.0000  0.0979  0.3972  1
  In  In1  8  0.2500  0.2412  0.7500  1
  In  In2  4  0.0000  0.0000  0.0000  1
  Ag  Ag3  8  0.0000  0.1637  0.0145  1
  Ag  Ag4  8  0.2500  0.0737  0.7500  1
]