data_Ca2HfAl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   136.57
_cell_angle_beta   136.57
_cell_angle_gamma   63.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfAl
_chemical_formula_sum   'Ca2 Hf1 Al1'
_cell_volume   103.37
_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  Ca1  1  0.24  0.0  0.58  1.0
  Ca  Ca2  1  0.0  0.24  0.58  1.0
  Hf  Hf3  1  0.0  0.0  0.16  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_Ca2HfAl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.05
_cell_angle_alpha   90.0
_cell_angle_beta   121.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2HfAl
_chemical_formula_sum   'Ca4 Hf2 Al2'
_cell_volume   206.74
_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  4  0.04  0.38  0.66  1.0
  Hf  Hf1  2  0.34  0.5  0.84  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0

Ca Ca Hf Al