data_[Ca12Ag12Ge12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [21.5276]
_cell_length_b [4.5872]
_cell_length_c [7.8999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaAgGe]
_chemical_formula_sum '[Ca12 Ag12 Ge12]'
_cell_volume [780.1348]
_cell_formula_units_Z [12]
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  0.0004  0.2500  0.7821  1
  Ca  Ca1  4  0.1666  0.7500  0.2931  1
  Ca  Ca2  4  0.1677  0.2500  0.7076  1
  Ag  Ag3  4  0.0644  0.2500  0.4178  1
  Ag  Ag4  4  0.0957  0.7500  0.9200  1
  Ag  Ag5  4  0.2366  0.7500  0.9121  1
  Ge  Ge6  4  0.0729  0.7500  0.5916  1
  Ge  Ge7  4  0.1027  0.2500  0.0892  1
  Ge  Ge8  4  0.2282  0.2500  0.0833  1
]