data_SrHf2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2Si
_chemical_formula_sum   'Sr1 Hf2 Si1'
_cell_volume   100.24
_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
  Sr  Sr3  1  0.0  0.0  0.58  1.0
  Hf  Hf0  1  0.16  0.0  0.57  1.0
  Hf  Hf1  1  0.16  0.0  0.59  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_SrHf2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   9.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2Si
_chemical_formula_sum   'Sr1 Hf2 Si1'
_cell_volume   100.24
_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
  Sr  Sr0  1  0.0  0.0  0.58  1.0
  Hf  Hf1  1  0.16  0.0  0.57  1.0
  Hf  Hf2  1  0.16  0.0  0.59  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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