data_BaHf2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.24
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Cl
_chemical_formula_sum   'Ba1 Hf2 Cl1'
_cell_volume   100.67
_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  0.78  1.0
  Hf  Hf2  1  0.62  0.62  0.71  1.0
  Hf  Hf3  1  0.62  0.62  0.86  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_BaHf2Cl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   9.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHf2Cl
_chemical_formula_sum   'Ba2 Hf4 Cl2'
_cell_volume   201.34
_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  0.78  1.0
  Hf  Hf1  2  0.12  0.5  0.71  1.0
  Hf  Hf2  2  0.12  0.5  0.86  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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