data_SrHfZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   10.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfZr2
_chemical_formula_sum   'Sr1 Hf1 Zr2'
_cell_volume   110.53
_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  Sr1  1  0.0  0.0  0.69  1.0
  Hf  Hf0  1  0.64  0.64  0.67  1.0
  Zr  Zr2  1  0.64  0.64  0.47  1.0
  Zr  Zr3  1  0.0  0.0  0.6  1.0

data_SrHfZr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   10.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrHfZr2
_chemical_formula_sum   'Sr2 Hf2 Zr4'
_cell_volume   221.06
_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  2  0.0  0.0  0.69  1.0
  Hf  Hf1  2  0.14  0.5  0.67  1.0
  Zr  Zr2  2  0.0  0.0  0.6  1.0
  Zr  Zr3  2  0.14  0.5  0.47  1.0

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