data_HfPt2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPt2Se
_chemical_formula_sum   'Hf1 Pt2 Se1'
_cell_volume   72.15
_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  0.32  0.0  0.43  1.0
  Pt  Pt1  1  0.0  0.0  0.11  1.0
  Pt  Pt2  1  0.32  0.0  0.87  1.0
  Se  Se3  1  0.0  0.0  0.94  1.0

data_HfPt2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfPt2Se
_chemical_formula_sum   'Hf1 Pt2 Se1'
_cell_volume   72.15
_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  0.32  0.0  0.43  1.0
  Pt  Pt1  1  0.0  0.0  0.11  1.0
  Pt  Pt2  1  0.32  0.0  0.87  1.0
  Se  Se3  1  0.0  0.0  0.94  1.0

Hf Pt Pt Se
Hf Pt Pt Se 0 1 o o o 0 2 o o o 1 3 o o - 2 3 o o o 