data_HfNb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   140.67
_cell_angle_beta   140.67
_cell_angle_gamma   56.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNb2Se
_chemical_formula_sum   'Hf1 Nb2 Se1'
_cell_volume   74.07
_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  0.0  0.0  0.02  1.0
  Nb  Nb1  1  0.0  0.92  0.51  1.0
  Nb  Nb2  1  0.92  0.0  0.51  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_HfNb2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   118.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfNb2Se
_chemical_formula_sum   'Hf2 Nb4 Se2'
_cell_volume   148.14
_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  0.02  0.0  0.02  1.0
  Nb  Nb1  4  0.05  0.46  0.59  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Hf Nb Nb Se
Hf Nb Nb Se 0 3 o o o 1 2 - + o 