data_[Ca4In2P2Pd12]
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
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.7179]
_cell_length_b [8.8865]
_cell_length_c [8.1560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca2InPPd6]
_chemical_formula_sum '[Ca4 In2 P2 Pd12]'
_cell_volume [414.4203]
_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  0.0000  0.2324  0.2664  1.0
  In  In1  2  0.0000  0.5000  0.7005  1.0
  P  P2  2  0.0000  0.0000  0.7876  1.0
  Pd  Pd3  4  0.0000  0.2468  0.8884  1.0
  Pd  Pd4  4  0.2398  0.5000  0.9933  1.0
  Pd  Pd5  4  0.2432  0.5000  0.4242  1.0
]