data_[Li4Fe12Br36]
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 [Cc]
_cell_length_a [15.9687]
_cell_length_b [11.3152]
_cell_length_c [13.4914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.6543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Li(FeBr3)3]
_chemical_formula_sum '[Li4 Fe12 Br36]'
_cell_volume [2052.4362]
_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  0.2796  0.1128  0.5050  1
  Fe  Fe1  4  0.1005  0.0405  0.6505  1
  Fe  Fe2  4  0.3836  0.3605  0.3677  1
  Fe  Fe3  4  0.4886  0.1618  0.1946  1
  Br  Br4  4  0.0603  0.1391  0.0291  1
  Br  Br5  4  0.1215  0.0271  0.3271  1
  Br  Br6  4  0.1487  0.3357  0.8537  1
  Br  Br7  4  0.2395  0.1336  0.6667  1
  Br  Br8  4  0.2828  0.3281  0.4435  1
  Br  Br9  4  0.3385  0.4799  0.7452  1
  Br  Br10  4  0.3702  0.1785  0.2572  1
  Br  Br11  4  0.4475  0.0122  0.5807  1
  Br  Br12  4  0.4564  0.3270  0.0571  1
]