data_[Ca2Sn1P1Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.7440]
_cell_length_b [6.3065]
_cell_length_c [7.1093]
_cell_angle_alpha [73.0868]
_cell_angle_beta [67.0404]
_cell_angle_gamma [63.4344]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2SnPPd6]
_chemical_formula_sum '[Ca2 Sn1 P1 Pd6]'
_cell_volume [209.9621]
_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  0.2470  0.2486  0.2813  1.0
  Sn  Sn1  1  0.5000  0.5000  0.5000  1.0
  P  P2  1  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  2  0.2269  0.6369  0.8721  1.0
  Pd  Pd4  2  0.2346  0.2344  0.7772  1.0
  Pd  Pd5  2  0.2883  0.7695  0.1961  1.0
]