data_Ca2AgPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   132.58
_cell_angle_beta   117.32
_cell_angle_gamma   82.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgPd2
_chemical_formula_sum   'Ca2 Ag1 Pd2'
_cell_volume   112.24
_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  0.93  0.71  1.0
  Ca  Ca1  1  0.26  0.0  0.53  1.0
  Ag  Ag2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.35  0.24  1.0
  Pd  Pd4  1  0.26  0.57  0.0  1.0

data_Ca2AgPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.52
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   62.68
_cell_angle_beta   66.29
_cell_angle_gamma   66.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AgPd2
_chemical_formula_sum   'Ca2 Ag1 Pd2'
_cell_volume   112.24
_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  0.26  0.26  0.47  1.0
  Ca  Ca1  1  0.71  0.0  0.21  1.0
  Ag  Ag2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.24  -0.0  0.11  1.0
  Pd  Pd4  1  0.74  0.26  0.57  1.0

Ca Ca Ag Pd Pd