data_Ca2HfCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.87
_cell_length_b   9.87
_cell_length_c   9.87
_cell_angle_alpha   20.84
_cell_angle_beta   20.84
_cell_angle_gamma   20.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfCl
_chemical_formula_sum   'Ca2 Hf1 Cl1'
_cell_volume   106.57
_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  0.0  0.0  0.5  1.0
  Ca  Ca1  1  0.0  0.0  0.46  1.0
  Hf  Hf3  1  0.0  0.0  0.48  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0

data_Ca2HfCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.18
_cell_length_b   3.57
_cell_length_c   9.87
_cell_angle_alpha   90.0
_cell_angle_beta   102.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2HfCl
_chemical_formula_sum   'Ca4 Hf2 Cl2'
_cell_volume   213.15
_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
  Ca  Ca0  2  0.0  0.0  0.5  1.0
  Ca  Ca1  2  0.0  0.0  0.54  1.0
  Hf  Hf2  2  0.0  0.0  0.52  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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