data_[Ca4Al4Ga4Ge8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.1721]
_cell_length_b [4.3076]
_cell_length_c [8.7373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0491]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaAlGaGe2]
_chemical_formula_sum '[Ca4 Al4 Ga4 Ge8]'
_cell_volume [458.1142]
_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  0.1858  0.5000  0.7006  1
  Al  Al1  4  0.0399  0.0000  0.2403  1
  Ga  Ga2  4  0.1632  0.5000  0.0904  1
  Ge  Ge3  4  0.0948  0.5000  0.3774  1
  Ge  Ge4  4  0.1212  0.0000  0.9422  1
]