data_Li31F32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.12
_cell_length_b   8.12
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li31F32
_chemical_formula_sum   'Li31 F32'
_cell_volume   534.75
_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  Li0  1  0.06  0.06  0.0  1.0
  Li  Li1  1  0.06  0.0  0.06  1.0
  Li  Li2  1  0.06  0.0  0.0  1.0
  Li  Li3  1  0.0  0.06  0.06  1.0
  Li  Li4  1  0.0  0.06  0.0  1.0
  Li  Li5  1  0.0  0.0  0.06  1.0
  Li  Li6  1  0.0  0.0  0.0  1.0
  Li  Li7  1  0.04  0.04  0.06  1.0
  Li  Li8  1  0.09  0.09  0.0  1.0
  Li  Li9  1  0.04  0.08  0.06  1.0
  Li  Li10  1  0.09  0.03  0.0  1.0
  Li  Li11  1  0.08  0.04  0.06  1.0
  Li  Li12  1  0.03  0.09  0.0  1.0
  Li  Li13  1  0.08  0.08  0.06  1.0
  Li  Li14  1  0.03  0.03  0.0  1.0
  Li  Li15  1  0.04  0.06  0.04  1.0
  Li  Li16  1  0.04  0.06  0.08  1.0
  Li  Li17  1  0.09  0.0  0.09  1.0
  Li  Li18  1  0.09  0.0  0.03  1.0
  Li  Li19  1  0.08  0.06  0.04  1.0
  Li  Li20  1  0.08  0.06  0.08  1.0
  Li  Li21  1  0.03  0.0  0.09  1.0
  Li  Li22  1  0.03  0.0  0.03  1.0
  Li  Li23  1  0.06  0.04  0.04  1.0
  Li  Li24  1  0.06  0.04  0.08  1.0
  Li  Li25  1  0.06  0.08  0.04  1.0
  Li  Li26  1  0.06  0.08  0.08  1.0
  Li  Li27  1  0.0  0.09  0.09  1.0
  Li  Li28  1  0.0  0.09  0.03  1.0
  Li  Li29  1  0.0  0.03  0.09  1.0
  Li  Li30  1  0.0  0.03  0.03  1.0
  F  F31  1  0.06  0.06  0.18  1.0
  F  F32  1  0.06  0.06  0.93  1.0
  F  F33  1  0.06  0.0  0.1  1.0
  F  F34  1  0.06  0.0  0.02  1.0
  F  F35  1  0.0  0.06  0.1  1.0
  F  F36  1  0.0  0.06  0.02  1.0
  F  F37  1  0.0  0.0  0.09  1.0
  F  F38  1  0.0  0.0  0.03  1.0
  F  F39  1  0.18  0.06  0.06  1.0
  F  F40  1  0.1  0.06  0.0  1.0
  F  F41  1  0.1  0.0  0.06  1.0
  F  F42  1  0.09  0.0  0.0  1.0
  F  F43  1  0.93  0.06  0.06  1.0
  F  F44  1  0.02  0.06  0.0  1.0
  F  F45  1  0.02  0.0  0.06  1.0
  F  F46  1  0.03  0.0  0.0  1.0
  F  F47  1  0.06  0.18  0.06  1.0
  F  F48  1  0.06  0.1  0.0  1.0
  F  F49  1  0.06  0.93  0.06  1.0
  F  F50  1  0.06  0.02  0.0  1.0
  F  F51  1  0.0  0.1  0.06  1.0
  F  F52  1  0.0  0.09  0.0  1.0
  F  F53  1  0.0  0.02  0.06  1.0
  F  F54  1  0.0  0.03  0.0  1.0
  F  F55  1  0.08  0.08  0.08  1.0
  F  F56  1  0.08  0.08  0.03  1.0
  F  F57  1  0.08  0.03  0.08  1.0
  F  F58  1  0.08  0.03  0.03  1.0
  F  F59  1  0.03  0.08  0.08  1.0
  F  F60  1  0.03  0.08  0.03  1.0
  F  F61  1  0.03  0.03  0.08  1.0
  F  F62  1  0.03  0.03  0.03  1.0

data_Li31F32
_symmetry_space_group_name_H-M   R3m
_cell_length_a   11.48
_cell_length_b   11.48
_cell_length_c   14.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li31F32
_chemical_formula_sum   'Li93 F96'
_cell_volume   1604.24
_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+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  0.0  0.02  0.06  1.0
  Li  Li1  18  0.05  0.01  0.04  1.0
  Li  Li2  9  0.01  0.01  0.07  1.0
  Li  Li3  9  0.01  0.02  0.02  1.0
  Li  Li4  9  0.01  0.01  0.05  1.0
  Li  Li5  9  0.02  0.04  0.04  1.0
  Li  Li6  9  0.03  0.06  0.06  1.0
  Li  Li7  9  0.04  0.02  0.02  1.0
  Li  Li8  3  0.0  0.0  0.0  1.0
  F  F9  18  0.01  0.05  0.05  1.0
  F  F10  18  0.03  0.01  0.03  1.0
  F  F11  9  0.02  0.01  0.01  1.0
  F  F12  9  0.02  0.03  0.07  1.0
  F  F13  9  0.03  0.02  0.05  1.0
  F  F14  9  0.04  0.08  0.02  1.0
  F  F15  9  0.06  0.03  0.03  1.0
  F  F16  9  0.08  0.04  0.1  1.0
  F  F17  3  0.0  0.0  0.03  1.0
  F  F18  3  0.0  0.0  0.08  1.0

Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F F