data_CaPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.69
_cell_length_c   7.74
_cell_angle_alpha   107.62
_cell_angle_beta   107.62
_cell_angle_gamma   34.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPd
_chemical_formula_sum   'Ca3 Pd3'
_cell_volume   134.37
_cell_formula_units_Z   3
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  0.42  0.0  0.3  1.0
  Ca  Ca1  1  0.2  0.0  0.16  1.0
  Ca  Ca2  1  0.53  0.0  0.76  1.0
  Pd  Pd3  1  0.63  0.0  0.63  1.0
  Pd  Pd4  1  0.29  0.0  0.81  1.0
  Pd  Pd5  1  0.39  0.0  0.13  1.0

data_CaPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   5.69
_cell_length_c   7.74
_cell_angle_alpha   107.62
_cell_angle_beta   90.0
_cell_angle_gamma   107.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPd
_chemical_formula_sum   'Ca3 Pd3'
_cell_volume   134.37
_cell_formula_units_Z   3
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  0.47  0.24  1.0
  Ca  Ca1  1  0.0  0.58  0.7  1.0
  Ca  Ca2  1  0.0  0.8  0.84  1.0
  Pd  Pd3  1  0.0  0.37  0.37  1.0
  Pd  Pd4  1  0.0  0.61  0.87  1.0
  Pd  Pd5  1  0.0  0.71  0.19  1.0

Ca Ca Ca Pd Pd Pd
Ca Ca Ca Pd Pd Pd 0 5 o o o 0 1 o o o 1 5 o o o 2 4 o o o 2 3 o o o 