data_[Li6Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [11.8451]
_cell_length_b [4.0176]
_cell_length_c [7.1628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [LiBr]
_chemical_formula_sum '[Li6 Br6]'
_cell_volume [340.8648]
_cell_formula_units_Z [6]
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  0.2115  0.3575  0.6458  1.0
  Li  Li1  2  0.0000  0.0275  0.4406  1.0
  Br  Br2  4  0.1949  0.1420  0.3019  1.0
  Br  Br3  2  0.0000  0.5252  0.6661  1.0
]