data_Li2FeBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   7.83
_cell_angle_alpha   119.84
_cell_angle_beta   119.47
_cell_angle_gamma   90.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeBr4
_chemical_formula_sum   'Li4 Fe2 Br8'
_cell_volume   341.09
_cell_formula_units_Z   2
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  1  0.92  0.97  0.69  1.0
  Li  Li1  1  0.0  0.95  0.0  1.0
  Li  Li2  1  0.0  0.0  0.0  1.0
  Li  Li3  1  0.0  0.97  0.82  1.0
  Fe  Fe4  1  0.96  0.97  0.75  1.0
  Fe  Fe5  1  0.04  0.97  0.75  1.0
  Br  Br6  1  0.88  0.97  0.16  1.0
  Br  Br7  1  0.0  0.79  0.72  1.0
  Br  Br8  1  0.05  0.03  0.66  1.0
  Br  Br9  1  0.0  0.16  0.72  1.0
  Br  Br10  1  0.92  0.79  0.79  1.0
  Br  Br11  1  0.88  0.92  0.84  1.0
  Br  Br12  1  0.92  0.16  0.79  1.0
  Br  Br13  1  0.05  0.97  0.35  1.0

data_Li2FeBr4
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.83
_cell_length_b   7.83
_cell_length_c   7.83
_cell_angle_alpha   90.6
_cell_angle_beta   119.47
_cell_angle_gamma   119.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeBr4
_chemical_formula_sum   'Li4 Fe2 Br8'
_cell_volume   341.09
_cell_formula_units_Z   2
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  1  -0.0  -0.0  0.05  1.0
  Li  Li1  1  0.0  0.0  0.0  1.0
  Li  Li2  1  0.69  0.76  0.71  1.0
  Li  Li3  1  0.82  0.82  0.85  1.0
  Fe  Fe4  1  0.75  0.72  0.78  1.0
  Fe  Fe5  1  0.75  0.79  0.78  1.0
  Br  Br6  1  0.16  0.28  0.18  1.0
  Br  Br7  1  0.35  0.3  0.38  1.0
  Br  Br8  1  0.66  0.62  0.64  1.0
  Br  Br9  1  0.72  0.72  0.56  1.0
  Br  Br10  1  0.72  0.72  0.93  1.0
  Br  Br11  1  0.79  0.86  0.0  1.0
  Br  Br12  1  0.79  0.86  0.63  1.0
  Br  Br13  1  0.84  0.97  0.92  1.0

Li Li Li Li Fe Fe Br Br Br Br Br Br Br Br