data_[Ca8Ga4Ge8]
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/mnc]
_cell_length_a [7.1252]
_cell_length_b [7.1252]
_cell_length_c [9.1113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [128]
_chemical_formula_structural [Ca2GaGe2]
_chemical_formula_sum '[Ca8 Ga4 Ge8]'
_cell_volume [462.5627]
_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  8  0.1716  0.6750  0.5000  1
  Ga  Ga1  4  0.0000  0.0000  0.2689  1
  Ge  Ge2  8  0.1286  0.3714  0.2500  1
]