data_[B2As4Pd16]
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 [C2/m]
_cell_length_a [14.4381]
_cell_length_b [4.3516]
_cell_length_c [5.5535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6016]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [B(AsPd4)2]
_chemical_formula_sum '[B2 As4 Pd16]'
_cell_volume [326.6056]
_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  0.0000  0.5000  0.0000  1.0
  As  As1  4  0.1740  0.0000  0.6971  1.0
  Pd  Pd2  4  0.0218  0.0000  0.7854  1.0
  Pd  Pd3  4  0.0894  0.5000  0.4017  1.0
  Pd  Pd4  4  0.1492  0.5000  0.9567  1.0
  Pd  Pd5  4  0.2044  0.0000  0.2951  1.0
]