data_[Ca20Ge12F2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ge  2.0100  1.2500  0.7700
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [I-42m]
_cell_length_a [7.7255]
_cell_length_b [7.7255]
_cell_length_c [14.7652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [121]
_chemical_formula_structural [Ca10Ge6F]
_chemical_formula_sum '[Ca20 Ge12 F2]'
_cell_volume [881.2359]
_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  8  0.1664  0.8336  0.3986  1.0
  Ca  Ca1  8  0.1751  0.8249  0.1076  1.0
  Ca  Ca2  4  0.0000  0.5000  0.2500  1.0
  Ge  Ge3  8  0.1185  0.8815  0.7519  1.0
  Ge  Ge4  4  0.0000  0.5000  0.0000  1.0
  F  F5  2  0.0000  0.0000  0.5000  1.0
]