data_BaHfZr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   150.88
_cell_angle_beta   130.11
_cell_angle_gamma   58.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfZr2
_chemical_formula_sum   'Ba1 Hf1 Zr2'
_cell_volume   108.49
_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  0.0  0.0  0.8  1.0
  Hf  Hf1  1  0.0  0.8  0.17  1.0
  Zr  Zr2  1  0.0  0.0  0.56  1.0
  Zr  Zr3  1  0.67  0.0  0.64  1.0

data_BaHfZr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.61
_cell_length_c   6.65
_cell_angle_alpha   114.94
_cell_angle_beta   104.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfZr2
_chemical_formula_sum   'Ba1 Hf1 Zr2'
_cell_volume   108.49
_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  0.0  0.8  0.8  1.0
  Hf  Hf1  1  0.2  0.36  0.36  1.0
  Zr  Zr2  1  0.0  0.56  0.56  1.0
  Zr  Zr3  1  0.0  0.64  0.97  1.0

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