data_HfSiSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.69
_cell_angle_alpha   93.13
_cell_angle_beta   93.13
_cell_angle_gamma   40.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiSe2
_chemical_formula_sum   'Hf1 Si1 Se2'
_cell_volume   93.97
_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  0.32  0.0  0.79  1.0
  Si  Si3  1  0.92  0.0  0.42  1.0
  Se  Se1  1  0.63  0.0  0.2  1.0
  Se  Se2  1  0.84  0.0  0.78  1.0

data_HfSiSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   5.02
_cell_length_c   5.69
_cell_angle_alpha   93.13
_cell_angle_beta   90.0
_cell_angle_gamma   110.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSiSe2
_chemical_formula_sum   'Hf1 Si1 Se2'
_cell_volume   93.97
_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  0.68  0.21  1.0
  Si  Si1  1  0.0  0.08  0.58  1.0
  Se  Se2  1  0.0  0.16  0.22  1.0
  Se  Se3  1  0.0  0.37  0.8  1.0

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