data_[Be4B2Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9828]
_cell_length_b [5.9698]
_cell_length_c [9.2056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.5403]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Be2BPd6]
_chemical_formula_sum '[Be4 B2 Pd12]'
_cell_volume [230.8405]
_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
[
  Be  Be0  4  0.3145  0.1145  0.7458  1.0
  B  B1  2  0.5000  0.0000  0.5000  1.0
  Pd  Pd2  4  0.1163  0.0283  0.2460  1.0
  Pd  Pd3  4  0.2141  0.6863  0.0620  1.0
  Pd  Pd4  4  0.3999  0.1759  0.0584  1.0
]