data_HfTaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   5.0
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTaSe2
_chemical_formula_sum   'Hf1 Ta1 Se2'
_cell_volume   75.31
_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  0.5  0.07  1.0
  Ta  Ta3  1  0.67  0.0  0.31  1.0
  Se  Se1  1  0.0  0.0  0.16  1.0
  Se  Se2  1  0.67  0.5  0.22  1.0

data_HfTaSe2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.35
_cell_length_b   5.0
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfTaSe2
_chemical_formula_sum   'Hf1 Ta1 Se2'
_cell_volume   75.31
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.07  1.0
  Ta  Ta1  1  0.67  0.0  0.31  1.0
  Se  Se2  1  0.0  0.0  0.16  1.0
  Se  Se3  1  0.67  0.5  0.22  1.0

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