data_[Mg2B2Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4691]
_cell_length_b [5.7193]
_cell_length_c [5.7186]
_cell_angle_alpha [89.5003]
_cell_angle_beta [85.1059]
_cell_angle_gamma [84.8207]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgBPd3]
_chemical_formula_sum '[Mg2 B2 Pd6]'
_cell_volume [145.0422]
_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
[
  Mg  Mg0  1  0.8884  0.7164  0.8108  1.0
  Mg  Mg1  1  0.8894  0.2405  0.3183  1.0
  B  B2  1  0.4698  0.2005  0.7903  1.0
  B  B3  1  0.4832  0.6955  0.2927  1.0
  Pd  Pd4  1  0.3528  0.4118  0.5040  1.0
  Pd  Pd5  1  0.3909  0.5135  0.9956  1.0
  Pd  Pd6  1  0.3938  0.9015  0.6064  1.0
  Pd  Pd7  1  0.4315  0.0210  0.1140  1.0
  Pd  Pd8  1  0.9337  0.2109  0.8365  1.0
  Pd  Pd9  1  0.9403  0.7545  0.3063  1.0
]