data_LiNd6B3O13F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02
_cell_length_b   7.02
_cell_length_c   16.19
_cell_angle_alpha   102.65
_cell_angle_beta   102.65
_cell_angle_gamma   59.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNd6B3O13F2
_chemical_formula_sum   'Li2 Nd12 B6 O26 F4'
_cell_volume   668.15
_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  0.02  0.06  0.75  1.0
  Li  Li1  1  0.06  0.94  0.92  1.0
  Nd  Nd2  1  0.97  0.4  0.17  1.0
  Nd  Nd3  1  0.07  0.4  0.33  1.0
  Nd  Nd4  1  0.11  0.6  0.5  1.0
  Nd  Nd5  1  0.02  0.6  0.33  1.0
  Nd  Nd6  1  0.91  0.32  0.93  1.0
  Nd  Nd7  1  0.13  0.32  0.57  1.0
  Nd  Nd8  1  0.17  0.68  0.74  1.0
  Nd  Nd9  1  0.96  0.68  0.09  1.0
  Nd  Nd10  1  1.0  0.51  0.11  1.0
  Nd  Nd11  1  0.04  0.51  0.39  1.0
  Nd  Nd12  1  0.08  0.49  0.56  1.0
  Nd  Nd13  1  0.04  0.49  0.28  1.0
  B  B14  1  0.22  0.36  0.74  1.0
  B  B15  1  0.82  0.36  0.76  1.0
  B  B16  1  0.86  0.64  0.93  1.0
  B  B17  1  0.27  0.64  0.9  1.0
  B  B18  1  0.02  0.5  0.75  1.0
  B  B19  1  0.06  0.5  0.92  1.0
  O  O20  1  1.0  0.2  0.96  1.0
  O  O21  1  0.04  0.2  0.54  1.0
  O  O22  1  0.08  0.8  0.7  1.0
  O  O23  1  0.04  0.8  0.13  1.0
  O  O24  1  0.5  0.94  0.9  1.0
  O  O25  1  0.54  0.94  0.6  1.0
  O  O26  1  0.58  0.06  0.77  1.0
  O  O27  1  0.55  0.06  0.06  1.0
  O  O28  1  0.4  0.04  0.63  1.0
  O  O29  1  0.63  0.04  0.87  1.0
  O  O30  1  0.68  0.96  0.04  1.0
  O  O31  1  0.45  0.96  0.8  1.0
  O  O32  1  0.02  0.14  0.75  1.0
  O  O33  1  0.06  0.86  0.92  1.0
  O  O34  1  0.73  0.08  0.02  1.0
  O  O35  1  0.31  0.08  0.48  1.0
  O  O36  1  0.35  0.92  0.64  1.0
  O  O37  1  0.78  0.92  0.19  1.0
  O  O38  1  0.06  0.59  0.72  1.0
  O  O39  1  0.98  0.59  0.77  1.0
  O  O40  1  0.03  0.41  0.94  1.0
  O  O41  1  0.1  0.41  0.89  1.0
  O  O42  1  0.02  0.43  0.91  1.0
  O  O43  1  0.11  0.43  0.92  1.0
  O  O44  1  0.07  0.57  0.75  1.0
  O  O45  1  0.97  0.57  0.74  1.0
  F  F46  1  0.08  0.92  0.71  1.0
  F  F47  1  0.05  0.92  0.12  1.0
  F  F48  1  0.0  0.08  0.96  1.0
  F  F49  1  0.04  0.08  0.54  1.0

data_LiNd6B3O13F2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.01
_cell_length_b   7.02
_cell_length_c   16.18
_cell_angle_alpha   77.58
_cell_angle_beta   77.49
_cell_angle_gamma   60.08
_symmetry_Int_Tables_number   2
_chemical_formula_structural   LiNd6B3O13F2
_chemical_formula_sum   'Li2 Nd12 B6 O26 F4'
_cell_volume   668.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.06  0.88  0.58  1.0
  Nd  Nd1  2  0.32  0.34  0.76  1.0
  Nd  Nd2  2  0.32  0.9  0.41  1.0
  Nd  Nd3  2  0.4  0.01  0.17  1.0
  Nd  Nd4  2  0.4  0.08  0.0  1.0
  Nd  Nd5  2  0.49  0.19  0.78  1.0
  Nd  Nd6  2  0.49  0.95  0.06  1.0
  B  B7  2  0.36  0.37  0.6  1.0
  B  B8  2  0.36  0.8  0.57  1.0
  B  B9  2  0.5  0.56  0.42  1.0
  O  O10  2  0.04  0.4  0.7  1.0
  O  O11  2  0.04  0.41  0.46  1.0
  O  O12  2  0.06  0.34  0.56  1.0
  O  O13  2  0.06  0.67  0.27  1.0
  O  O14  2  0.08  0.3  0.86  1.0
  O  O15  2  0.08  0.42  0.31  1.0
  O  O16  2  0.14  0.8  0.58  1.0
  O  O17  2  0.2  0.51  0.8  1.0
  O  O18  2  0.2  0.97  0.37  1.0
  O  O19  2  0.41  0.59  0.44  1.0
  O  O20  2  0.41  0.71  0.39  1.0
  O  O21  2  0.43  0.59  0.41  1.0
  O  O22  2  0.43  0.67  0.42  1.0
  F  F23  2  0.08  0.09  0.38  1.0
  F  F24  2  0.08  0.63  0.79  1.0

Li Li Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd Nd B B B B B B O O O O O O O O O O O O O O O O O O O O O O O O O O F F F F