data_Ca5Cd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   9.51
_cell_length_c   9.51
_cell_angle_alpha   24.28
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Cd
_chemical_formula_sum   'Ca5 Cd1'
_cell_volume   223.34
_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  0.06  1.0
  Ca  Ca1  1  0.0  0.0  0.48  1.0
  Ca  Ca2  1  0.0  0.0  0.42  1.0
  Ca  Ca3  1  0.01  0.0  0.91  1.0
  Ca  Ca4  1  0.01  0.0  0.29  1.0
  Cd  Cd5  1  0.01  0.0  0.42  1.0

data_Ca5Cd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.0
_cell_length_b   6.01
_cell_length_c   9.51
_cell_angle_alpha   90.0
_cell_angle_beta   102.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ca5Cd
_chemical_formula_sum   'Ca5 Cd1'
_cell_volume   223.34
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.09  0.0  0.09  1.0
  Ca  Ca1  1  0.52  0.0  0.52  1.0
  Ca  Ca2  1  0.58  0.0  0.58  1.0
  Ca  Ca3  1  0.71  0.0  0.71  1.0
  Ca  Ca4  1  0.94  0.0  0.94  1.0
  Cd  Cd5  1  0.58  0.0  0.58  1.0

Ca Ca Ca Ca Ca Cd