data_CaRePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   152.11
_cell_angle_beta   139.03
_cell_angle_gamma   50.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRePd
_chemical_formula_sum   'Ca1 Re1 Pd1'
_cell_volume   60.33
_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  0.02  1.0
  Re  Re2  1  0.0  0.0  0.07  1.0
  Pd  Pd1  1  0.0  0.0  0.46  1.0

data_CaRePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.08
_cell_length_c   5.82
_cell_angle_alpha   110.48
_cell_angle_beta   103.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaRePd
_chemical_formula_sum   'Ca1 Re1 Pd1'
_cell_volume   60.33
_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  0.02  0.02  1.0
  Re  Re1  1  0.0  0.07  0.07  1.0
  Pd  Pd2  1  0.0  0.46  0.46  1.0

Ca Re Pd
Ca Re Pd 0 1 o o o 0 2 o o o 1 2 o o o 2 2 o + + 