data_HfP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   7.14
_cell_angle_alpha   28.89
_cell_angle_beta   28.89
_cell_angle_gamma   28.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfP2Se
_chemical_formula_sum   'Hf1 P2 Se1'
_cell_volume   75.09
_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  0.0  0.25  1.0
  P  P1  1  0.0  0.0  0.42  1.0
  P  P2  1  0.0  0.0  0.09  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_HfP2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.17
_cell_length_b   3.56
_cell_length_c   7.14
_cell_angle_alpha   90.0
_cell_angle_beta   106.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfP2Se
_chemical_formula_sum   'Hf2 P4 Se2'
_cell_volume   150.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.75  1.0
  P  P1  2  -0.0  0.0  0.91  1.0
  P  P2  2  -0.0  0.0  0.58  1.0
  Se  Se3  2  0.0  0.0  0.0  1.0

Hf P P Se