data_[Ca12Ag6Ge10]
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 [Cm]
_cell_length_a [10.8403]
_cell_length_b [4.5795]
_cell_length_c [14.5556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2051]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca6Ag3Ge5]
_chemical_formula_sum '[Ca12 Ag6 Ge10]'
_cell_volume [682.3774]
_cell_formula_units_Z [2]
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  2  0.0373  0.5000  0.8796  1.0
  Ca  Ca1  2  0.1022  0.5000  0.4237  1.0
  Ca  Ca2  2  0.2391  0.5000  0.7260  1.0
  Ca  Ca3  2  0.2616  0.0000  0.2758  1.0
  Ca  Ca4  2  0.3982  0.0000  0.5768  1.0
  Ca  Ca5  2  0.4620  0.0000  0.1171  1.0
  Ag  Ag6  2  0.1189  0.0000  0.0424  1.0
  Ag  Ag7  2  0.2483  0.0000  0.8871  1.0
  Ag  Ag8  2  0.2670  0.5000  0.1111  1.0
  Ge  Ge9  2  0.0290  0.0000  0.7259  1.0
  Ge  Ge10  2  0.1071  0.0000  0.5757  1.0
  Ge  Ge11  2  0.3616  0.5000  0.9563  1.0
  Ge  Ge12  2  0.3952  0.5000  0.4266  1.0
  Ge  Ge13  2  0.4724  0.5000  0.2759  1.0
]