data_Hf3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.58
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Se
_chemical_formula_sum   'Hf3 Se1'
_cell_volume   82.03
_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  0.72  0.79  0.12  1.0
  Hf  Hf1  1  0.0  0.0  0.33  1.0
  Hf  Hf2  1  0.72  0.79  0.53  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Hf3Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   3.58
_cell_length_c   6.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Se
_chemical_formula_sum   'Hf3 Se1'
_cell_volume   82.03
_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  0.33  1.0
  Hf  Hf1  1  0.72  0.79  0.12  1.0
  Hf  Hf2  1  0.72  0.79  0.53  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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