data_Y2HfSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13
_cell_length_b   6.13
_cell_length_c   6.13
_cell_angle_alpha   144.94
_cell_angle_beta   131.86
_cell_angle_gamma   60.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfSi
_chemical_formula_sum   'Y2 Hf1 Si1'
_cell_volume   97.65
_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
  Y  Y2  1  0.85  0.0  0.86  1.0
  Y  Y3  1  0.0  0.0  0.99  1.0
  Hf  Hf0  1  0.85  0.0  0.51  1.0
  Si  Si1  1  0.0  0.0  0.49  1.0

data_Y2HfSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.69
_cell_length_b   5.0
_cell_length_c   6.13
_cell_angle_alpha   114.07
_cell_angle_beta   107.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2HfSi
_chemical_formula_sum   'Y2 Hf1 Si1'
_cell_volume   97.65
_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
  Y  Y0  1  0.01  0.01  0.01  1.0
  Y  Y1  1  0.99  0.14  0.99  1.0
  Hf  Hf2  1  0.33  0.49  0.33  1.0
  Si  Si3  1  0.51  0.51  0.51  1.0

Y Y Hf Si
Y Y Hf Si 0 1 + o o 2 3 + o o 