data_[Ce21Ge3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.5705]
_cell_length_b [15.5705]
_cell_length_c [9.8202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ce7GeBr12]
_chemical_formula_sum '[Ce21 Ge3 Br36]'
_cell_volume [2061.8376]
_cell_formula_units_Z [3]
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
[
  Ce  Ce0  18  0.0461  0.8768  0.8277  1.0
  Ce  Ce1  3  0.0000  0.0000  0.5000  1.0
  Ge  Ge2  3  0.0000  0.0000  0.0000  1.0
  Br  Br3  18  0.0289  0.4399  0.6648  1.0
  Br  Br4  18  0.0509  0.8634  0.3453  1.0
]