data_CaGePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   5.63
_cell_angle_alpha   112.64
_cell_angle_beta   112.64
_cell_angle_gamma   47.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGePd2
_chemical_formula_sum   'Ca1 Ge1 Pd2'
_cell_volume   80.58
_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
  Ge  Ge1  1  0.06  0.0  0.55  1.0
  Pd  Pd2  1  0.19  0.0  0.34  1.0
  Pd  Pd3  1  0.94  0.0  0.77  1.0

data_CaGePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   4.63
_cell_length_c   5.63
_cell_angle_alpha   112.64
_cell_angle_beta   90.0
_cell_angle_gamma   113.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGePd2
_chemical_formula_sum   'Ca1 Ge1 Pd2'
_cell_volume   80.58
_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
  Ge  Ge1  1  0.0  0.94  0.45  1.0
  Pd  Pd2  1  0.0  0.06  0.23  1.0
  Pd  Pd3  1  0.0  0.81  0.66  1.0

Ca Ge Pd Pd