data_[Ca3Sb1P2Pd9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  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-3m1]
_cell_length_a [6.3424]
_cell_length_b [6.3424]
_cell_length_c [9.0370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3SbP2Pd9]
_chemical_formula_sum '[Ca3 Sb1 P2 Pd9]'
_cell_volume [314.8235]
_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  0.3333  0.6667  0.3117  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  Sb  Sb2  1  0.0000  0.0000  0.5000  1.0
  P  P3  2  0.3333  0.6667  0.8384  1.0
  Pd  Pd4  6  0.1511  0.3022  0.7241  1.0
  Pd  Pd5  3  0.0000  0.5000  0.0000  1.0
]