data_CaHfCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   7.04
_cell_angle_alpha   153.23
_cell_angle_beta   153.23
_cell_angle_gamma   38.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfCl
_chemical_formula_sum   'Ca1 Hf1 Cl1'
_cell_volume   70.79
_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  0.19  1.0
  Hf  Hf2  1  0.0  0.0  0.03  1.0
  Cl  Cl1  1  0.0  0.0  0.4  1.0

data_CaHfCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   109.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaHfCl
_chemical_formula_sum   'Ca2 Hf2 Cl2'
_cell_volume   141.58
_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  0.19  0.0  0.19  1.0
  Hf  Hf1  2  0.03  0.0  0.03  1.0
  Cl  Cl2  2  0.4  0.0  0.4  1.0

Ca Hf Cl
Ca Hf Cl 0 1 o o o 0 2 o o o 