data_BaHf3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   130.64
_cell_angle_beta   130.64
_cell_angle_gamma   72.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf3
_chemical_formula_sum   'Ba1 Hf3'
_cell_volume   105.05
_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  0.0  1.0
  Hf  Hf1  1  0.0  0.39  0.31  1.0
  Hf  Hf2  1  0.0  0.0  0.61  1.0
  Hf  Hf3  1  0.39  0.0  0.31  1.0

data_BaHf3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   126.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHf3
_chemical_formula_sum   'Ba2 Hf6'
_cell_volume   210.11
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Hf  Hf1  4  0.39  0.31  0.08  1.0
  Hf  Hf2  2  0.39  0.0  0.39  1.0

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