data_Sr2HfCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   5.28
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   92.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2HfCr
_chemical_formula_sum   'Sr2 Hf1 Cr1'
_cell_volume   107.84
_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  Sr2  1  0.49  0.64  0.82  1.0
  Sr  Sr3  1  0.45  0.64  0.52  1.0
  Hf  Hf1  1  0.86  0.0  0.17  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_Sr2HfCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.28
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   92.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2HfCr
_chemical_formula_sum   'Sr2 Hf1 Cr1'
_cell_volume   107.84
_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  0.45  0.64  0.52  1.0
  Sr  Sr1  1  0.49  0.64  0.82  1.0
  Hf  Hf2  1  0.86  0.0  0.17  1.0
  Cr  Cr3  1  0.0  0.0  0.0  1.0

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