data_Ba2HfTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.08
_cell_length_b   6.08
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfTe
_chemical_formula_sum   'Ba2 Hf1 Te1'
_cell_volume   138.44
_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  0.77  0.53  0.98  1.0
  Ba  Ba1  1  0.77  0.47  0.98  1.0
  Hf  Hf2  1  0.54  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

data_Ba2HfTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   6.08
_cell_length_c   6.08
_cell_angle_alpha   108.75
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2HfTe
_chemical_formula_sum   'Ba2 Hf1 Te1'
_cell_volume   138.44
_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  0.98  0.77  0.47  1.0
  Ba  Ba1  1  0.98  0.77  0.53  1.0
  Hf  Hf2  1  0.0  0.54  0.0  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0

Ba Ba Hf Te
Ba Ba Hf Te 0 1 o o o 0 2 o o + 0 3 + + + 1 2 o o + 1 3 + + + 2 3 o o o 2 3 + o o 