data_HfAsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   3.8
_cell_angle_alpha   106.74
_cell_angle_beta   106.74
_cell_angle_gamma   108.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAsSe2
_chemical_formula_sum   'Hf1 As1 Se2'
_cell_volume   83.7
_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  0.03  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.58  0.91  0.65  1.0
  Se  Se3  1  0.58  0.09  0.65  1.0

data_HfAsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   108.17
_cell_angle_beta   106.74
_cell_angle_gamma   106.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfAsSe2
_chemical_formula_sum   'Hf1 As1 Se2'
_cell_volume   83.7
_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  0.03  0.0  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.65  0.58  0.91  1.0
  Se  Se3  1  0.65  0.58  0.09  1.0

Hf As Se Se
Hf As Se Se 0 1 o o o 2 3 o + o 