data_HfSnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.85
_cell_length_b   7.85
_cell_length_c   7.85
_cell_angle_alpha   154.51
_cell_angle_beta   152.38
_cell_angle_gamma   37.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSnSe2
_chemical_formula_sum   'Hf1 Sn1 Se2'
_cell_volume   96.2
_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  0.73  0.0  0.36  1.0
  Sn  Sn3  1  0.0  0.0  0.83  1.0
  Se  Se1  1  0.0  0.0  0.36  1.0
  Se  Se2  1  0.0  0.87  0.29  1.0

data_HfSnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   3.75
_cell_length_c   7.85
_cell_angle_alpha   103.81
_cell_angle_beta   102.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSnSe2
_chemical_formula_sum   'Hf1 Sn1 Se2'
_cell_volume   96.2
_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  0.36  0.63  1.0
  Sn  Sn1  1  0.0  0.83  0.83  1.0
  Se  Se2  1  0.0  0.36  0.36  1.0
  Se  Se3  1  0.13  0.41  0.41  1.0

Hf Sn Se Se
Hf Sn Se Se 0 3 + - o 0 2 + o o 0 1 + o o 2 3 o - o 