data_Li3ScN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72
_cell_length_b   8.72
_cell_length_c   8.72
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3ScN2
_chemical_formula_sum   'Li24 Sc8 N16'
_cell_volume   509.58
_cell_formula_units_Z   8
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  0.39  0.06  0.37  1.0
  Li  Li1  1  0.63  0.64  0.06  1.0
  Li  Li2  1  0.97  0.37  0.68  1.0
  Li  Li3  1  0.37  0.68  0.97  1.0
  Li  Li4  1  0.0  0.66  0.39  1.0
  Li  Li5  1  0.37  0.39  0.06  1.0
  Li  Li6  1  0.06  0.37  0.39  1.0
  Li  Li7  1  0.06  0.63  0.64  1.0
  Li  Li8  1  0.66  0.39  0.0  1.0
  Li  Li9  1  0.68  0.97  0.37  1.0
  Li  Li10  1  0.39  0.0  0.66  1.0
  Li  Li11  1  0.64  0.06  0.63  1.0
  Li  Li12  1  0.64  0.97  0.66  1.0
  Li  Li13  1  0.4  0.39  0.97  1.0
  Li  Li14  1  0.06  0.66  0.36  1.0
  Li  Li15  1  0.66  0.36  0.06  1.0
  Li  Li16  1  0.03  0.37  0.64  1.0
  Li  Li17  1  0.66  0.64  0.97  1.0
  Li  Li18  1  0.97  0.66  0.64  1.0
  Li  Li19  1  0.97  0.4  0.39  1.0
  Li  Li20  1  0.37  0.64  0.03  1.0
  Li  Li21  1  0.36  0.06  0.66  1.0
  Li  Li22  1  0.64  0.03  0.37  1.0
  Li  Li23  1  0.39  0.97  0.4  1.0
  Sc  Sc24  1  0.7  0.74  0.3  1.0
  Sc  Sc25  1  0.74  0.3  0.7  1.0
  Sc  Sc26  1  0.3  0.3  0.3  1.0
  Sc  Sc27  1  0.3  0.7  0.74  1.0
  Sc  Sc28  1  0.3  0.33  0.7  1.0
  Sc  Sc29  1  0.33  0.7  0.3  1.0
  Sc  Sc30  1  0.74  0.74  0.74  1.0
  Sc  Sc31  1  0.7  0.3  0.33  1.0
  N  N32  1  0.48  0.52  0.52  1.0
  N  N33  1  0.52  0.52  0.48  1.0
  N  N34  1  0.52  0.52  0.52  1.0
  N  N35  1  0.52  0.48  0.52  1.0
  N  N36  1  0.52  0.86  0.03  1.0
  N  N37  1  0.03  0.52  0.86  1.0
  N  N38  1  0.14  0.0  0.52  1.0
  N  N39  1  0.0  0.52  0.14  1.0
  N  N40  1  0.86  0.03  0.52  1.0
  N  N41  1  0.52  0.14  0.0  1.0
  N  N42  1  0.52  0.17  0.0  1.0
  N  N43  1  0.0  0.52  0.17  1.0
  N  N44  1  0.89  0.03  0.52  1.0
  N  N45  1  0.03  0.52  0.89  1.0
  N  N46  1  0.17  0.0  0.52  1.0
  N  N47  1  0.52  0.89  0.03  1.0

data_Li3ScN2
_symmetry_space_group_name_H-M   R3
_cell_length_a   14.23
_cell_length_b   14.23
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Li3ScN2
_chemical_formula_sum   'Li72 Sc24 N48'
_cell_volume   1528.73
_cell_formula_units_Z   24
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  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  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'
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  9  0.0  0.3  0.67  1.0
  Li  Li1  9  0.02  0.37  0.01  1.0
  Li  Li2  9  0.04  0.67  0.03  1.0
  Li  Li3  9  0.04  0.69  0.35  1.0
  Li  Li4  9  0.05  0.53  0.92  1.0
  Li  Li5  9  0.1  0.21  0.27  1.0
  Li  Li6  9  0.18  0.38  0.45  1.0
  Li  Li7  9  0.21  0.11  0.76  1.0
  Sc  Sc8  9  0.05  0.51  0.25  1.0
  Sc  Sc9  9  0.19  0.41  0.11  1.0
  Sc  Sc10  3  0.0  0.0  0.3  1.0
  Sc  Sc11  3  0.0  0.0  0.74  1.0
  N  N12  9  0.01  0.02  0.51  1.0
  N  N13  9  0.04  0.45  0.48  1.0
  N  N14  9  0.05  0.44  0.47  1.0
  N  N15  9  0.1  0.72  0.9  1.0
  N  N16  9  0.11  0.74  0.89  1.0
  N  N17  3  0.0  0.0  0.52  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 Sc Sc Sc Sc Sc Sc Sc Sc N N N N N N N N N N N N N N N N