data_[Ca12Cu4Ag8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.1688]
_cell_length_b [4.3566]
_cell_length_c [12.1056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca3CuAg2]
_chemical_formula_sum '[Ca12 Cu4 Ag8]'
_cell_volume [641.7772]
_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  0.0486  0.2500  0.3731  1
  Ca  Ca1  4  0.1196  0.7500  0.9419  1
  Ca  Ca2  4  0.2193  0.2500  0.6988  1
  Cu  Cu3  4  0.1254  0.2500  0.1253  1
  Ag  Ag4  4  0.0168  0.7500  0.1873  1
  Ag  Ag5  4  0.1941  0.7500  0.4997  1
]