data_CaNi2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.89
_cell_angle_alpha   101.77
_cell_angle_beta   101.77
_cell_angle_gamma   37.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2Pd
_chemical_formula_sum   'Ca1 Ni2 Pd1'
_cell_volume   66.79
_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  0.0  1.0
  Ni  Ni1  1  0.45  0.0  0.22  1.0
  Ni  Ni2  1  0.54  0.0  0.56  1.0
  Pd  Pd3  1  1.0  0.0  0.39  1.0

data_CaNi2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.78
_cell_length_c   4.89
_cell_angle_alpha   101.77
_cell_angle_beta   90.0
_cell_angle_gamma   108.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2Pd
_chemical_formula_sum   'Ca1 Ni2 Pd1'
_cell_volume   66.79
_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  0.0  1.0
  Ni  Ni1  1  0.0  0.46  0.44  1.0
  Ni  Ni2  1  0.0  0.55  0.78  1.0
  Pd  Pd3  1  0.0  0.0  0.61  1.0

Ca Ni Ni Pd