data_[Cs18Zr36C6Br90]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Zr  1.3300  1.5500  0.8600
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [13.2914]
_cell_length_b [13.2914]
_cell_length_c [36.6422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Cs3Zr6CBr15]
_chemical_formula_sum '[Cs18 Zr36 C6 Br90]'
_cell_volume [5606.0360]
_cell_formula_units_Z [6]
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
[
  Cs  Cs0  18  0.0000  0.5000  0.0000  1
  Zr  Zr1  36  0.0079  0.1434  0.5360  1
  C  C2  6  0.0000  0.0000  0.0000  1
  Br  Br3  36  0.0007  0.4910  0.6654  1
  Br  Br4  36  0.0092  0.1695  0.4154  1
  Br  Br5  18  -0.0000  0.3462  0.2500  1
]