data_HfNCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   27.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNCl
_chemical_formula_sum   'Hf2 N2 Cl2'
_cell_volume   305.02
_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  0.0  0.0  0.13  1.0
  Hf  Hf1  1  0.67  0.33  0.22  1.0
  N  N2  1  0.67  0.33  0.14  1.0
  N  N3  1  0.0  0.0  0.2  1.0
  Cl  Cl4  1  0.33  0.67  0.06  1.0
  Cl  Cl5  1  0.33  0.67  0.29  1.0

Hf Hf N N Cl Cl 0 2 - - o 0 2 - o o 0 2 o o o 0 3 o o o 0 4 o o o 0 4 o - o 0 4 - - o 1 3 o o o 1 3 + o o 1 3 + + o 1 2 o o o 1 5 + o o 1 5 o o o 1 5 o - o 2 4 + o o 2 4 o o o 2 4 o - o 3 5 o o o 3 5 o - o 3 5 - - o 
data_HfNCl
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   27.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   HfNCl
_chemical_formula_sum   'Hf2 N2 Cl2'
_cell_volume   305.02
_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  0.05  1.0
  N  N1  2  0.33  0.67  0.97  1.0
  Cl  Cl2  2  0.0  0.0  0.11  1.0
