data_BaHf2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   130.54
_cell_angle_beta   130.54
_cell_angle_gamma   72.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Zr
_chemical_formula_sum   'Ba1 Hf2 Zr1'
_cell_volume   106.14
_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
  Ba  Ba0  1  0.4  0.0  0.31  1.0
  Hf  Hf1  1  0.0  0.0  0.62  1.0
  Hf  Hf2  1  0.0  0.4  0.31  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

data_BaHf2Zr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   5.73
_cell_angle_alpha   114.73
_cell_angle_beta   114.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Zr
_chemical_formula_sum   'Ba1 Hf2 Zr1'
_cell_volume   106.14
_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
  Ba  Ba0  1  0.69  0.0  0.09  1.0
  Hf  Hf1  1  0.09  0.4  0.09  1.0
  Hf  Hf2  1  0.38  0.0  0.38  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0

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