data_HfSbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   4.23
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSbSe2
_chemical_formula_sum   'Hf1 Sb1 Se2'
_cell_volume   90.91
_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  0.12  0.93  1.0
  Sb  Sb1  1  0.83  0.12  0.0  1.0
  Se  Se2  1  0.83  0.0  0.93  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_HfSbSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.23
_cell_length_c   5.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSbSe2
_chemical_formula_sum   'Hf1 Sb1 Se2'
_cell_volume   90.91
_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  0.12  0.93  1.0
  Sb  Sb1  1  0.83  0.12  0.0  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.83  0.0  0.93  1.0

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