data_HfBrN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   4.11
_cell_length_c   25.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfBrN
_chemical_formula_sum   'Hf2 Br2 N2'
_cell_volume   380.11
_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  Hf2  1  0.0  0.5  0.08  1.0
  Hf  Hf3  1  0.5  0.0  0.15  1.0
  Br  Br0  1  0.0  0.0  0.23  1.0
  Br  Br1  1  0.5  0.5  0.0  1.0
  N  N4  1  0.5  0.5  0.13  1.0
  N  N5  1  0.0  0.0  0.1  1.0

Hf Hf Br Br N N 0 4 - o o 0 4 o o o 0 5 o o o 0 5 o + o 0 3 o o o 0 3 - o o 1 5 o o o 1 5 + o o 1 4 o - o 1 4 o o o 1 2 + o o 1 2 o o o 2 5 o o o 3 4 o o o 
data_HfBrN
_symmetry_space_group_name_H-M   Pmmn
_cell_length_a   3.57
_cell_length_b   4.11
_cell_length_c   25.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   59
_chemical_formula_structural   HfBrN
_chemical_formula_sum   'Hf2 Br2 N2'
_cell_volume   380.11
_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  'x+1/2, -y+1/2, -z'
  4  '-x+1/2, y+1/2, -z'
  5  '-x+1/2, -y+1/2, -z'
  6  'x+1/2, y+1/2, -z'
  7  '-x, y, z'
  8  '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  0.0  0.5  0.97  1.0
  Br  Br1  2  0.0  0.0  0.11  1.0
  N  N2  2  0.0  0.0  0.99  1.0

Hf Hf Br Br N N