data_HfGeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   135.08
_cell_angle_beta   123.44
_cell_angle_gamma   74.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGeSe2
_chemical_formula_sum   'Hf1 Ge1 Se2'
_cell_volume   78.3
_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  Hf1  1  0.0  0.0  0.08  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.44  0.34  1.0
  Se  Se3  1  0.97  0.0  0.75  1.0

data_HfGeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   4.88
_cell_length_c   5.15
_cell_angle_alpha   118.28
_cell_angle_beta   112.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGeSe2
_chemical_formula_sum   'Hf1 Ge1 Se2'
_cell_volume   78.3
_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  0.92  0.92  0.92  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.22  0.25  0.22  1.0
  Se  Se3  1  0.66  0.1  0.1  1.0

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