data_HfIN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   28.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIN
_chemical_formula_sum   'Hf2 I2 N2'
_cell_volume   333.27
_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
  Hf  Hf0  1  0.67  0.33  0.17  1.0
  Hf  Hf1  1  0.0  0.0  0.26  1.0
  I  I2  1  0.33  0.67  0.09  1.0
  I  I3  1  0.33  0.67  0.34  1.0
  N  N4  1  0.0  0.0  0.18  1.0
  N  N5  1  0.67  0.33  0.25  1.0

Hf Hf I I N N 0 4 o o o 0 4 + o o 0 4 + + o 0 5 o o o 0 2 + o o 0 2 o o o 0 2 o - o 1 5 - o o 1 5 - - o 1 5 o o o 1 4 o o o 1 3 o - o 1 3 o o o 1 3 - - o 2 2 + + o 2 2 o + o 2 2 + o o 2 4 o + o 2 4 o o o 2 4 + + o 3 5 - o o 3 5 o o o 3 5 o + o 3 3 + + o 3 3 o + o 3 3 + o o 
data_HfIN
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   28.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   HfIN
_chemical_formula_sum   'Hf2 I2 N2'
_cell_volume   333.27
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, 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
  Hf  Hf0  2  0.33  0.67  0.95  1.0
  I  I1  2  0.0  0.0  0.12  1.0
  N  N2  2  0.33  0.67  0.03  1.0
