data_[Ce21Ga3Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Ga  1.8100  1.3000  0.7600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [15.4999]
_cell_length_b [15.4999]
_cell_length_c [10.0205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ce7GaBr12]
_chemical_formula_sum '[Ce21 Ga3 Br36]'
_cell_volume [2084.8584]
_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  0.8758  0.8275  1.0
  Ce  Ce1  3  0.0000  0.0000  0.5000  1.0
  Ga  Ga2  3  0.0000  0.0000  0.0000  1.0
  Br  Br3  18  0.0300  0.4406  0.6634  1.0
  Br  Br4  18  0.0503  0.8646  0.3441  1.0
]