data_Li17Br12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.41
_cell_length_b   10.41
_cell_length_c   10.41
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li17Br12
_chemical_formula_sum   'Li17 Br12'
_cell_volume   869.21
_cell_formula_units_Z   1
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  Li12  1  0.15  0.96  0.15  1.0
  Li  Li13  1  0.86  0.94  0.86  1.0
  Li  Li14  1  0.15  0.07  0.85  1.0
  Li  Li15  1  0.85  0.07  0.15  1.0
  Li  Li16  1  0.15  0.85  0.07  1.0
  Li  Li17  1  0.85  0.15  0.07  1.0
  Li  Li18  1  0.86  0.86  0.94  1.0
  Li  Li19  1  0.15  0.15  0.96  1.0
  Li  Li20  1  0.07  0.85  0.15  1.0
  Li  Li21  1  0.07  0.15  0.85  1.0
  Li  Li22  1  0.96  0.15  0.15  1.0
  Li  Li23  1  0.94  0.86  0.86  1.0
  Li  Li24  1  0.51  0.49  0.51  1.0
  Li  Li25  1  0.5  0.5  0.5  1.0
  Li  Li26  1  0.51  0.51  0.49  1.0
  Li  Li27  1  0.49  0.51  0.51  1.0
  Li  Li28  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.41  0.64  0.41  1.0
  Br  Br1  1  0.6  0.66  0.6  1.0
  Br  Br2  1  0.4  0.37  0.6  1.0
  Br  Br3  1  0.6  0.37  0.4  1.0
  Br  Br4  1  0.4  0.6  0.37  1.0
  Br  Br5  1  0.6  0.4  0.37  1.0
  Br  Br6  1  0.6  0.6  0.66  1.0
  Br  Br7  1  0.41  0.41  0.64  1.0
  Br  Br8  1  0.37  0.6  0.4  1.0
  Br  Br9  1  0.37  0.4  0.6  1.0
  Br  Br10  1  0.64  0.41  0.41  1.0
  Br  Br11  1  0.66  0.6  0.6  1.0

data_Li17Br12
_symmetry_space_group_name_H-M   R3m
_cell_length_a   17.0
_cell_length_b   17.0
_cell_length_c   10.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li17Br12
_chemical_formula_sum   'Li51 Br36'
_cell_volume   2607.64
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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  18  0.05  0.17  0.02  1.0
  Li  Li1  9  0.01  0.02  0.5  1.0
  Li  Li2  9  0.05  0.03  0.89  1.0
  Li  Li3  9  0.06  0.13  0.09  1.0
  Li  Li4  3  0.0  0.0  0.0  1.0
  Li  Li5  3  0.0  0.0  0.5  1.0
  Br  Br6  18  0.14  0.06  0.46  1.0
  Br  Br7  9  0.04  0.02  0.62  1.0
  Br  Br8  9  0.15  0.08  0.49  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Br Br Br Br Br Br Br Br Br Br Br Br
Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Br Br Br Br Br Br Br Br Br Br Br Br 0 8 o o o 0 4 o o o 1 11 o o o 1 6 o o o 1 16 + + + 2 7 o o o 3 10 o o o 5 10 o o o 6 16 + + + 6 11 o o o 7 9 o o o 11 16 + + + 12 13 o o o 13 15 o o o 13 14 o o o 17 25 o o o 17 21 o o o 18 28 o o o 18 23 o o o 19 26 o o o 19 24 o o o 20 22 o o o 20 27 o o o 21 25 o o o 22 27 o o o 23 28 o o o 24 26 o o o 