data_[Ca8Ga8Ge16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [P4_2/mbc]
_cell_length_a [10.4249]
_cell_length_b [10.4249]
_cell_length_c [6.4186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [135]
_chemical_formula_structural [CaGaGe2]
_chemical_formula_sum '[Ca8 Ga8 Ge16]'
_cell_volume [697.5648]
_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  0.1720  0.6720  0.2500  1
  Ga  Ga1  8  0.0563  0.1605  0.5000  1
  Ge  Ge2  8  0.0591  0.1697  0.0000  1
  Ge  Ge3  8  0.0875  0.4069  0.5000  1
]