data_Li3ZrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82
_cell_length_b   8.82
_cell_length_c   8.82
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3ZrN2
_chemical_formula_sum   'Li24 Zr8 N16'
_cell_volume   528.56
_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  0.6  0.23  0.51  1.0
  Li  Li1  1  0.49  0.23  0.49  1.0
  Li  Li2  1  0.69  0.87  0.49  1.0
  Li  Li3  1  0.49  0.96  0.6  1.0
  Li  Li4  1  0.87  0.49  0.69  1.0
  Li  Li5  1  0.96  0.6  0.49  1.0
  Li  Li6  1  0.23  0.51  0.6  1.0
  Li  Li7  1  0.23  0.49  0.49  1.0
  Li  Li8  1  0.6  0.49  0.96  1.0
  Li  Li9  1  0.49  0.69  0.87  1.0
  Li  Li10  1  0.49  0.49  0.23  1.0
  Li  Li11  1  0.51  0.6  0.23  1.0
  Li  Li12  1  0.49  0.87  0.58  1.0
  Li  Li13  1  0.6  0.87  0.6  1.0
  Li  Li14  1  0.4  0.23  0.6  1.0
  Li  Li15  1  0.6  0.13  0.49  1.0
  Li  Li16  1  0.23  0.6  0.4  1.0
  Li  Li17  1  0.13  0.49  0.6  1.0
  Li  Li18  1  0.87  0.58  0.49  1.0
  Li  Li19  1  0.87  0.6  0.6  1.0
  Li  Li20  1  0.49  0.6  0.13  1.0
  Li  Li21  1  0.6  0.4  0.23  1.0
  Li  Li22  1  0.6  0.6  0.87  1.0
  Li  Li23  1  0.58  0.49  0.87  1.0
  Zr  Zr24  1  0.31  0.69  0.78  1.0
  Zr  Zr25  1  0.69  0.78  0.31  1.0
  Zr  Zr26  1  0.31  0.31  0.31  1.0
  Zr  Zr27  1  0.78  0.31  0.69  1.0
  Zr  Zr28  1  0.69  0.31  0.4  1.0
  Zr  Zr29  1  0.31  0.4  0.69  1.0
  Zr  Zr30  1  0.78  0.78  0.78  1.0
  Zr  Zr31  1  0.4  0.69  0.31  1.0
  N  N32  1  0.55  0.45  0.55  1.0
  N  N33  1  0.45  0.55  0.55  1.0
  N  N34  1  0.55  0.55  0.55  1.0
  N  N35  1  0.55  0.55  0.45  1.0
  N  N36  1  0.55  0.92  0.09  1.0
  N  N37  1  0.55  0.08  0.0  1.0
  N  N38  1  0.08  0.0  0.55  1.0
  N  N39  1  0.92  0.09  0.55  1.0
  N  N40  1  0.0  0.55  0.08  1.0
  N  N41  1  0.09  0.55  0.92  1.0
  N  N42  1  0.55  0.18  0.0  1.0
  N  N43  1  0.55  0.01  0.09  1.0
  N  N44  1  0.01  0.09  0.55  1.0
  N  N45  1  0.18  0.0  0.55  1.0
  N  N46  1  0.09  0.55  0.01  1.0
  N  N47  1  0.0  0.55  0.18  1.0

data_Li3ZrN2
_symmetry_space_group_name_H-M   R3
_cell_length_a   14.41
_cell_length_b   14.41
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   Li3ZrN2
_chemical_formula_sum   'Li72 Zr24 N48'
_cell_volume   1585.67
_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  0.01  0.19  0.68  1.0
  Li  Li1  9  0.06  0.47  0.07  1.0
  Li  Li2  9  0.06  0.22  0.45  1.0
  Li  Li3  9  0.09  0.18  0.4  1.0
  Li  Li4  9  0.14  0.75  0.35  1.0
  Li  Li5  9  0.15  0.68  0.08  1.0
  Li  Li6  9  0.18  0.09  0.69  1.0
  Li  Li7  9  0.18  0.73  0.31  1.0
  Zr  Zr8  9  0.05  0.48  0.26  1.0
  Zr  Zr9  9  0.18  0.45  0.13  1.0
  Zr  Zr10  3  0.0  0.0  0.31  1.0
  Zr  Zr11  3  0.0  0.0  0.78  1.0
  N  N12  9  0.0  0.54  0.54  1.0
  N  N13  9  0.03  0.43  0.52  1.0
  N  N14  9  0.03  0.97  0.52  1.0
  N  N15  9  0.09  0.73  0.91  1.0
  N  N16  9  0.13  0.34  0.88  1.0
  N  N17  3  0.0  0.0  0.55  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 Zr Zr Zr Zr Zr Zr Zr Zr N N N N N N N N N N N N N N N N
Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Li Zr Zr Zr Zr Zr Zr Zr Zr N N N N N N N N N N N N N N N N 0 1 o o o 0 15 o o o 0 27 o o o 0 28 o o o 1 14 o o o 1 26 o o o 1 28 o o o 2 13 o o o 2 25 o o o 2 31 o o o 3 12 o o o 4 19 o o o 4 27 o o o 4 28 o o o 5 18 o o o 6 17 o o o 6 7 o o o 6 24 o o o 6 29 o o o 7 16 o o o 7 26 o o o 7 29 o o o 8 23 o o o 9 24 o o o 9 22 o o o 9 29 o o o 10 11 o o o 10 21 o o o 10 26 o o o 10 31 o o o 11 20 o o o 11 25 o o o 11 31 o o o 12 13 o o o 12 31 o o o 13 30 o o o 13 31 o o o 14 29 o o o 15 27 o o o 15 28 o o o 16 31 o o o 17 24 o o o 17 29 o o o 18 19 o o o 18 28 o o o 19 28 o o o 19 30 o o o 20 25 o o o 20 31 o o o 21 28 o o o 22 23 o o o 22 29 o o o 22 30 o o o 23 29 o o o 26 35 o o o 26 34 o o o 26 33 o o o 26 32 o o o 30 35 o o o 30 34 o o o 30 33 o o o 30 32 o o o 32 34 o o o 33 34 o o o 34 35 o o o 36 43 o + o 37 42 o o o 38 45 o o o 39 44 + o o 40 47 o o o 41 46 o o + 