data_[Ca2In6Pd2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.3247]
_cell_length_b [4.3247]
_cell_length_c [13.3961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [CaIn3Pd]
_chemical_formula_sum '[Ca2 In6 Pd2]'
_cell_volume [250.5458]
_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  2  0.0000  0.0000  0.0332  1.0
  In  In1  4  0.0000  0.5000  0.2492  1.0
  In  In2  2  0.0000  0.0000  0.4140  1.0
  Pd  Pd3  2  0.0000  0.0000  0.6159  1.0
]