data_Ca7Pd6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54
_cell_length_b   9.54
_cell_length_c   9.54
_cell_angle_alpha   41.83
_cell_angle_beta   41.83
_cell_angle_gamma   41.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7Pd6
_chemical_formula_sum   'Ca7 Pd6'
_cell_volume   349.04
_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  0.85  0.77  1.0
  Ca  Ca1  1  0.61  0.07  0.77  1.0
  Ca  Ca2  1  0.39  0.07  0.77  1.0
  Ca  Ca3  1  0.0  0.15  0.3  1.0
  Ca  Ca4  1  0.61  0.93  0.3  1.0
  Ca  Ca5  1  0.39  0.93  0.3  1.0
  Ca  Ca6  1  0.0  0.0  0.0  1.0
  Pd  Pd7  1  0.0  0.0  0.66  1.0
  Pd  Pd8  1  0.0  0.0  0.41  1.0
  Pd  Pd9  1  0.0  0.0  0.84  1.0
  Pd  Pd10  1  0.0  0.0  0.24  1.0
  Pd  Pd11  1  0.0  0.0  0.21  1.0
  Pd  Pd12  1  0.0  0.0  0.87  1.0

data_Ca7Pd6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   9.54
_cell_angle_alpha   69.09
_cell_angle_beta   69.09
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7Pd6
_chemical_formula_sum   'Ca7 Pd6'
_cell_volume   349.04
_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
  Ca  Ca1  1  0.07  0.7  0.62  1.0
  Ca  Ca2  1  0.07  0.7  0.83  1.0
  Ca  Ca3  1  0.15  0.23  0.63  1.0
  Ca  Ca4  1  0.85  0.7  0.45  1.0
  Ca  Ca5  1  0.93  0.23  0.24  1.0
  Ca  Ca6  1  0.93  0.23  0.45  1.0
  Pd  Pd7  1  0.0  0.13  0.87  1.0
  Pd  Pd8  1  0.0  0.16  0.84  1.0
  Pd  Pd9  1  0.0  0.34  0.66  1.0
  Pd  Pd10  1  0.0  0.59  0.41  1.0
  Pd  Pd11  1  0.0  0.76  0.24  1.0
  Pd  Pd12  1  0.0  0.79  0.21  1.0

Ca Ca Ca Ca Ca Ca Ca Pd Pd Pd Pd Pd Pd