data_HfSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSe2
_chemical_formula_sum   'Hf2 Se4'
_cell_volume   131.37
_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  Hf0  1  0.0  0.0  0.09  1.0
  Hf  Hf1  1  0.0  0.0  0.03  1.0
  Se  Se2  1  0.0  0.5  0.28  1.0
  Se  Se3  1  0.16  0.25  0.22  1.0
  Se  Se4  1  0.16  0.25  0.84  1.0
  Se  Se5  1  0.0  0.5  0.9  1.0

data_HfSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSe2
_chemical_formula_sum   'Hf2 Se4'
_cell_volume   131.37
_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  Hf0  1  0.0  0.0  0.03  1.0
  Hf  Hf1  1  0.0  0.0  0.09  1.0
  Se  Se2  1  0.0  0.5  0.28  1.0
  Se  Se3  1  0.0  0.5  0.9  1.0
  Se  Se4  1  0.16  0.25  0.22  1.0
  Se  Se5  1  0.16  0.25  0.84  1.0

Hf Hf Se Se Se Se
Hf Hf Se Se Se Se 0 1 o o o 0 3 o o o 1 4 o o - 2 3 o o o 4 5 o o o 