data_[Ca4Ge4Br20]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.8492]
_cell_length_b [10.6717]
_cell_length_c [9.5839]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaGeBr5]
_chemical_formula_sum '[Ca4 Ge4 Br20]'
_cell_volume [952.7818]
_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  0.0000  0.4559  0.7500  1
  Ge  Ge1  4  0.2500  0.2500  0.5000  1
  Br  Br2  8  0.0905  0.2082  0.6564  1
  Br  Br3  8  0.2096  0.4984  0.5387  1
  Br  Br4  4  0.0000  0.2669  0.2500  1
]