data_[Li8Fe4Br4]
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 [I-42d]
_cell_length_a [6.9877]
_cell_length_b [6.9877]
_cell_length_c [6.7723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Li2FeBr]
_chemical_formula_sum '[Li8 Fe4 Br4]'
_cell_volume [330.6828]
_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  8  0.2221  0.2500  0.1250  1
  Fe  Fe1  4  0.0000  0.0000  0.5000  1
  Br  Br2  4  0.0000  0.0000  0.0000  1
]