data_Ca2HfAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   146.64
_cell_angle_beta   132.88
_cell_angle_gamma   58.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfAu
_chemical_formula_sum   'Ca2 Hf1 Au1'
_cell_volume   102.32
_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  0.82  0.0  0.19  1.0
  Ca  Ca2  1  0.0  0.54  0.34  1.0
  Hf  Hf3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.53  1.0

data_Ca2HfAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   5.08
_cell_length_c   6.35
_cell_angle_alpha   113.56
_cell_angle_beta   106.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfAu
_chemical_formula_sum   'Ca2 Hf1 Au1'
_cell_volume   102.32
_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  0.19  0.37  1.0
  Ca  Ca1  1  0.46  0.8  0.8  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.53  0.53  1.0

Ca Ca Hf Au