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 [P2]
_cell_length_a [7.3080]
_cell_length_b [18.7292]
_cell_length_c [7.3759]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.6076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [LiBr]
_chemical_formula_sum '[Li6 Br6]'
_cell_volume [1006.2965]
_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  2  0.2285  0.5180  0.2373  1
  Li  Li1  2  0.2346  0.5713  0.7451  1
  Li  Li2  1  0.5000  0.4117  0.0000  1
  Li  Li3  1  0.5000  0.4242  0.5000  1
  Br  Br4  2  0.3053  0.3831  0.2400  1
  Br  Br5  1  0.0000  0.5278  0.5000  1
  Br  Br6  1  0.0000  0.5819  0.0000  1
  Br  Br7  1  0.5000  0.5477  0.0000  1
  Br  Br8  1  0.5000  0.5617  0.5000  1
]