data_Ca2HfCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   3.37
_cell_angle_alpha   90.91
_cell_angle_beta   90.91
_cell_angle_gamma   93.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfCl
_chemical_formula_sum   'Ca2 Hf1 Cl1'
_cell_volume   115.07
_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
  Ca  Ca0  1  0.97  0.12  0.68  1.0
  Ca  Ca1  1  0.97  0.88  0.68  1.0
  Hf  Hf3  1  0.02  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ca2HfCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.85
_cell_length_c   5.85
_cell_angle_alpha   93.09
_cell_angle_beta   90.91
_cell_angle_gamma   90.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfCl
_chemical_formula_sum   'Ca2 Hf1 Cl1'
_cell_volume   115.07
_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
  Ca  Ca0  1  0.68  0.97  0.12  1.0
  Ca  Ca1  1  0.68  0.97  0.88  1.0
  Hf  Hf2  1  0.0  0.02  0.0  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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