data_[Na4Fe8Br24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.8171]
_cell_length_b [12.9314]
_cell_length_c [7.0033]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.8208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Na(FeBr3)2]
_chemical_formula_sum '[Na4 Fe8 Br24]'
_cell_volume [1224.7738]
_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
[
  Na  Na0  4  0.0000  0.1137  0.7500  1.0
  Fe  Fe1  8  0.2021  0.4193  0.7890  1.0
  Br  Br2  8  0.1216  0.0782  0.1485  1.0
  Br  Br3  8  0.1303  0.2739  0.6182  1.0
  Br  Br4  8  0.1413  0.4258  0.0991  1.0
]