data_Hf2PSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   4.57
_cell_angle_alpha   96.22
_cell_angle_beta   96.22
_cell_angle_gamma   38.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PSe
_chemical_formula_sum   'Hf2 P1 Se1'
_cell_volume   73.42
_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  0.08  0.0  0.13  1.0
  Hf  Hf1  1  0.14  0.0  0.58  1.0
  P  P2  1  0.41  0.0  0.81  1.0
  Se  Se3  1  0.12  0.0  0.82  1.0

data_Hf2PSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.57
_cell_length_c   5.1
_cell_angle_alpha   96.22
_cell_angle_beta   109.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2PSe
_chemical_formula_sum   'Hf2 P1 Se1'
_cell_volume   73.42
_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  0.13  0.08  1.0
  Hf  Hf1  1  0.0  0.58  0.14  1.0
  P  P2  1  0.0  0.81  0.41  1.0
  Se  Se3  1  0.0  0.82  0.12  1.0

Hf Hf P Se