data_[Li2I4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4410]
_cell_length_b [5.5704]
_cell_length_c [12.6805]
_cell_angle_alpha [90.4706]
_cell_angle_beta [93.0223]
_cell_angle_gamma [94.1616]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [LiI2Br]
_chemical_formula_sum '[Li2 I4 Br2]'
_cell_volume [312.4080]
_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  0.0703  0.8298  0.1127  1.0
  Li  Li1  1  0.5952  0.3513  0.2620  1.0
  I  I2  1  0.1810  0.7429  0.7910  1.0
  I  I3  1  0.3742  0.2752  0.4782  1.0
  I  I4  1  0.6685  0.0091  0.6318  1.0
  I  I5  1  0.8964  0.4628  0.9444  1.0
  Br  Br6  1  0.1118  0.5718  0.2781  1.0
  Br  Br7  1  0.5920  0.0581  0.1106  1.0
]