data_[Ca13Pd2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.8267]
_cell_length_b [8.8519]
_cell_length_c [10.5187]
_cell_angle_alpha [65.3511]
_cell_angle_beta [84.1651]
_cell_angle_gamma [82.4835]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca13Pd2]
_chemical_formula_sum '[Ca13 Pd2]'
_cell_volume [571.9668]
_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  2  0.0744  0.8419  0.6908  1
  Ca  Ca1  2  0.1606  0.6870  0.3866  1
  Ca  Ca2  2  0.2302  0.5416  0.0743  1
  Ca  Ca3  2  0.3073  0.3869  0.7711  1
  Ca  Ca4  2  0.3876  0.2311  0.4565  1
  Ca  Ca5  2  0.4553  0.0797  0.1519  1
  Ca  Ca6  1  0.0000  0.0000  0.0000  1
  Pd  Pd7  2  0.1938  0.1160  0.7265  1
]