data_SrHfCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfCl2
_chemical_formula_sum   'Sr1 Hf1 Cl2'
_cell_volume   91.51
_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  0.0  1.0
  Hf  Hf2  1  0.57  0.0  0.0  1.0
  Cl  Cl0  1  0.79  0.87  0.72  1.0
  Cl  Cl1  1  0.79  0.13  0.72  1.0

data_SrHfCl2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.43
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SrHfCl2
_chemical_formula_sum   'Sr1 Hf1 Cl2'
_cell_volume   91.59
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  1.0
  Hf  Hf1  1  -0.0  0.0  0.57  1.0
  Cl  Cl2  2  0.72  0.13  0.79  1.0

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