data_[Li4Fe8Br32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [16.8835]
_cell_length_b [9.4471]
_cell_length_c [12.4316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0169]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li(FeBr4)2]
_chemical_formula_sum '[Li4 Fe8 Br32]'
_cell_volume [1623.9233]
_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
[
  Li  Li0  4  0.0000  0.0208  0.7500  1
  Fe  Fe1  8  0.0856  0.2296  0.0242  1
  Br  Br2  8  0.0710  0.2228  0.6687  1
  Br  Br3  8  0.0933  0.2098  0.2171  1
  Br  Br4  8  0.1529  0.4440  0.0335  1
  Br  Br5  8  0.1609  0.9696  0.5087  1
]