data_Hf2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94
_cell_length_b   5.94
_cell_length_c   5.94
_cell_angle_alpha   147.76
_cell_angle_beta   134.24
_cell_angle_gamma   57.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2GeSe
_chemical_formula_sum   'Hf2 Ge1 Se1'
_cell_volume   79.32
_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  0.65  0.0  0.05  1.0
  Hf  Hf2  1  0.0  0.0  0.78  1.0
  Ge  Ge0  1  0.0  0.0  0.87  1.0
  Se  Se3  1  0.65  0.0  0.95  1.0

data_Hf2GeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.62
_cell_length_c   5.94
_cell_angle_alpha   112.88
_cell_angle_beta   106.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2GeSe
_chemical_formula_sum   'Hf2 Ge1 Se1'
_cell_volume   79.32
_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  0.05  0.4  1.0
  Hf  Hf1  1  0.0  0.78  0.78  1.0
  Ge  Ge2  1  0.0  0.87  0.87  1.0
  Se  Se3  1  0.0  0.95  0.3  1.0

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