data_[Ca10Pd8]
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 [C2/m]
_cell_length_a [11.0224]
_cell_length_b [4.2408]
_cell_length_c [10.4090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5Pd4]
_chemical_formula_sum '[Ca10 Pd8]'
_cell_volume [452.6708]
_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  0.1046  0.0000  0.3946  1.0
  Ca  Ca1  4  0.2408  0.0000  0.8215  1.0
  Ca  Ca2  2  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  4  0.0482  0.5000  0.8407  1.0
  Pd  Pd4  4  0.1155  0.5000  0.6128  1.0
]