data_CaHf2Al
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   133.02
_cell_angle_beta   133.02
_cell_angle_gamma   68.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHf2Al
_chemical_formula_sum   'Ca1 Hf2 Al1'
_cell_volume   90.0
_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  0.0  0.0  0.59  1.0
  Hf  Hf2  1  0.0  0.21  0.29  1.0
  Hf  Hf3  1  0.21  0.0  0.29  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0

data_CaHf2Al
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.26
_cell_length_b   6.26
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   124.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaHf2Al
_chemical_formula_sum   'Ca2 Hf4 Al2'
_cell_volume   180.01
_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  0.59  1.0
  Hf  Hf1  4  0.39  0.39  0.08  1.0
  Al  Al2  2  0.0  0.0  0.0  1.0

Ca Hf Hf Al
Ca Hf Hf Al 0 1 o o o 0 2 o o o 0 3 o o + 1 3 o o o 1 2 o o o 2 3 o o o 