data_[Ca6Ag2Pd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.4237]
_cell_length_b [8.9281]
_cell_length_c [8.7118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca3AgPd4]
_chemical_formula_sum '[Ca6 Ag2 Pd8]'
_cell_volume [344.0752]
_cell_formula_units_Z [2]
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  4  0.0000  0.2811  0.6770  1
  Ca  Ca1  2  0.0000  0.0000  0.1003  1
  Ag  Ag2  2  0.0000  0.5000  0.3767  1
  Pd  Pd3  4  0.0000  0.3369  0.0727  1
  Pd  Pd4  2  0.0000  0.0000  0.4388  1
  Pd  Pd5  2  0.0000  0.0000  0.7973  1
]