data_[Ca16Cu8Ge24]
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
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [8.3594]
_cell_length_b [8.6948]
_cell_length_c [14.4603]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ca2CuGe3]
_chemical_formula_sum '[Ca16 Cu8 Ge24]'
_cell_volume [1051.0266]
_cell_formula_units_Z [8]
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  0.2438  0.0000  1.0
  Ca  Ca1  8  0.2500  0.2500  0.2500  1.0
  Cu  Cu2  8  0.0000  0.0000  0.3329  1.0
  Ge  Ge3  16  0.2428  0.0000  0.4149  1.0
  Ge  Ge4  8  0.0000  0.0000  0.1702  1.0
]