data_HfSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   3.73
_cell_length_c   30.86
_cell_angle_alpha   90.0
_cell_angle_beta   97.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSe3
_chemical_formula_sum   'Hf2 Se6'
_cell_volume   620.76
_cell_formula_units_Z   2
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  0.21  0.25  0.11  1.0
  Hf  Hf1  1  0.79  0.75  0.21  1.0
  Se  Se2  1  0.95  0.75  0.06  1.0
  Se  Se3  1  0.39  0.75  0.06  1.0
  Se  Se4  1  0.74  0.25  0.14  1.0
  Se  Se5  1  0.26  0.75  0.18  1.0
  Se  Se6  1  0.61  0.25  0.26  1.0
  Se  Se7  1  0.05  0.25  0.26  1.0

Hf Hf Se Se Se Se Se Se 0 2 - - o 0 2 - o o 0 4 - o o 0 4 o o o 0 3 o - o 0 3 o o o 0 5 o - o 0 5 o o o 1 4 o o o 1 4 o + o 1 6 o o o 1 6 o + o 1 5 o o o 1 5 + o o 1 7 + o o 1 7 + + o 2 3 o o o 2 3 + o o 4 5 o - o 4 5 o o o 4 5 + - o 4 5 + o o 6 7 o o o 6 7 + o o 
data_HfSe3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   5.44
_cell_length_b   3.73
_cell_length_c   30.6
_cell_angle_alpha   90.0
_cell_angle_beta   92.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   HfSe3
_chemical_formula_sum   'Hf2 Se6'
_cell_volume   620.76
_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, y+1/2, -z'
  4  'x, -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  0.24  0.25  0.45  1.0
  Se  Se1  2  0.01  0.75  0.4  1.0
  Se  Se2  2  0.25  0.75  0.52  1.0
  Se  Se3  2  0.45  0.75  0.4  1.0
