data_[Ca2Sc1Sb3Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Sb  2.0500  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.4209]
_cell_length_b [4.4209]
_cell_length_c [11.4973]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ca2ScSb3Pd4]
_chemical_formula_sum '[Ca2 Sc1 Sb3 Pd4]'
_cell_volume [224.7081]
_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  0.0000  0.5000  0.7716  1.0
  Sc  Sc1  1  0.5000  0.5000  0.5000  1.0
  Sb  Sb2  2  0.0000  0.5000  0.1335  1.0
  Sb  Sb3  1  0.0000  0.0000  0.5000  1.0
  Pd  Pd4  2  0.0000  0.5000  0.3603  1.0
  Pd  Pd5  1  0.0000  0.0000  0.0000  1.0
  Pd  Pd6  1  0.5000  0.5000  0.0000  1.0
]