data_[B2As4Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  As  2.1800  1.1500  0.6600
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5704]
_cell_length_b [6.8317]
_cell_length_c [8.9709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.1316]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [B(AsPd3)2]
_chemical_formula_sum '[B2 As4 Pd12]'
_cell_volume [275.7272]
_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
[
  B  B0  2  0.5000  0.0000  0.5000  1
  As  As1  4  0.2521  0.5845  0.2775  1
  Pd  Pd2  4  0.1443  0.6668  0.9580  1
  Pd  Pd3  4  0.2576  0.2343  0.9396  1
  Pd  Pd4  4  0.2988  0.5203  0.7144  1
]