data_Sr2HfMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   131.27
_cell_angle_beta   131.27
_cell_angle_gamma   71.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2HfMg
_chemical_formula_sum   'Sr2 Hf1 Mg1'
_cell_volume   133.34
_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  0.57  0.0  0.53  1.0
  Sr  Sr3  1  0.0  0.57  0.53  1.0
  Hf  Hf0  1  0.0  0.0  0.06  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0

data_Sr2HfMg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.26
_cell_length_b   7.26
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   125.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sr2HfMg
_chemical_formula_sum   'Sr4 Hf2 Mg2'
_cell_volume   266.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.22  0.22  0.96  1.0
  Hf  Hf1  2  0.0  0.0  0.06  1.0
  Mg  Mg2  2  0.0  0.0  0.0  1.0

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