data_Ca2HfPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   147.84
_cell_angle_beta   133.63
_cell_angle_gamma   57.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfPd
_chemical_formula_sum   'Ca2 Hf1 Pd1'
_cell_volume   98.55
_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  0.51  0.31  1.0
  Ca  Ca1  1  0.76  0.0  0.27  1.0
  Hf  Hf2  1  0.0  0.0  0.58  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Ca2HfPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.01
_cell_length_c   6.36
_cell_angle_alpha   113.18
_cell_angle_beta   106.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfPd
_chemical_formula_sum   'Ca2 Hf1 Pd1'
_cell_volume   98.55
_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  0.5  0.73  0.5  1.0
  Ca  Ca1  1  0.69  0.19  0.19  1.0
  Hf  Hf2  1  0.42  0.42  0.42  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Ca Ca Hf Pd