data_[Ca6Si4Pd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9422]
_cell_length_b [4.1938]
_cell_length_c [8.8999]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.8435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(SiPd2)2]
_chemical_formula_sum '[Ca6 Si4 Pd8]'
_cell_volume [379.0851]
_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  0.1241  0.5000  0.6973  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Si  Si2  4  0.1566  0.5000  0.3051  1.0
  Pd  Pd3  4  0.1492  0.0000  0.4339  1.0
  Pd  Pd4  4  0.2158  0.5000  0.0762  1.0
]