data_SrHf2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   4.6
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   101.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2Cr
_chemical_formula_sum   'Sr1 Hf2 Cr1'
_cell_volume   100.27
_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  0.83  0.3  0.55  1.0
  Hf  Hf1  1  0.95  0.3  0.68  1.0
  Hf  Hf2  1  0.05  0.0  0.09  1.0
  Cr  Cr0  1  0.64  0.0  0.71  1.0

data_SrHf2Cr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.6
_cell_length_c   6.94
_cell_angle_alpha   90.0
_cell_angle_beta   101.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHf2Cr
_chemical_formula_sum   'Sr1 Hf2 Cr1'
_cell_volume   100.27
_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  0.83  0.3  0.55  1.0
  Hf  Hf1  1  0.05  0.0  0.09  1.0
  Hf  Hf2  1  0.95  0.3  0.68  1.0
  Cr  Cr3  1  0.64  0.0  0.71  1.0

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