data_HfRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   4.14
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   105.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRu2Se
_chemical_formula_sum   'Hf1 Ru2 Se1'
_cell_volume   66.07
_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  0.82  0.0  0.57  1.0
  Ru  Ru1  1  0.28  0.07  0.95  1.0
  Ru  Ru2  1  0.36  0.07  0.2  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_HfRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.14
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   105.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRu2Se
_chemical_formula_sum   'Hf1 Ru2 Se1'
_cell_volume   66.07
_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  0.82  0.0  0.57  1.0
  Ru  Ru1  1  0.28  0.07  0.95  1.0
  Ru  Ru2  1  0.36  0.07  0.2  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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