data_Hf2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.94
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2RuSe
_chemical_formula_sum   'Hf2 Ru1 Se1'
_cell_volume   80.81
_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  0.75  0.97  0.63  1.0
  Hf  Hf1  1  0.0  0.0  0.92  1.0
  Ru  Ru2  1  0.75  0.97  0.29  1.0
  Se  Se3  1  0.0  0.0  0.8  1.0

data_Hf2RuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.94
_cell_length_c   5.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2RuSe
_chemical_formula_sum   'Hf2 Ru1 Se1'
_cell_volume   80.81
_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  0.0  0.92  1.0
  Hf  Hf1  1  0.75  0.97  0.63  1.0
  Ru  Ru2  1  0.75  0.97  0.29  1.0
  Se  Se3  1  0.0  0.0  0.8  1.0

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