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 [6.8720]
_cell_length_b [8.8001]
_cell_length_c [10.5341]
_cell_angle_alpha [65.5817]
_cell_angle_beta [83.7523]
_cell_angle_gamma [82.8758]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca13Pd2]
_chemical_formula_sum '[Ca13 Pd2]'
_cell_volume [574.4134]
_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  0.0740  0.8422  0.6909  1.0
  Ca  Ca1  2  0.1600  0.6879  0.3859  1.0
  Ca  Ca2  2  0.2311  0.5410  0.0745  1.0
  Ca  Ca3  2  0.3080  0.3863  0.7714  1.0
  Ca  Ca4  2  0.3874  0.2312  0.4565  1.0
  Ca  Ca5  2  0.4561  0.0793  0.1524  1.0
  Ca  Ca6  1  0.0000  0.0000  0.0000  1.0
  Pd  Pd7  2  0.1939  0.1161  0.7263  1.0
]