data_HfNbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67
_cell_length_b   6.43
_cell_length_c   3.16
_cell_angle_alpha   80.48
_cell_angle_beta   71.72
_cell_angle_gamma   27.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNbSe
_chemical_formula_sum   'Hf1 Nb1 Se1'
_cell_volume   57.98
_cell_formula_units_Z   1
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  0.83  0.57  0.24  1.0
  Nb  Nb1  1  0.83  0.57  0.31  1.0
  Se  Se2  1  0.83  0.57  0.09  1.0

data_HfNbSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.66
_cell_length_b   12.32
_cell_length_c   3.16
_cell_angle_alpha   90.0
_cell_angle_beta   125.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfNbSe
_chemical_formula_sum   'Hf2 Nb2 Se2'
_cell_volume   115.96
_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'
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  0.5  0.07  1.0
  Nb  Nb1  2  0.33  0.5  0.15  1.0
  Se  Se2  2  0.33  0.5  0.92  1.0

Hf Nb Se
Hf Nb Se 0 1 o o o 0 2 o o o 