data_[Mg4B4Pd12]
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 [Cm]
_cell_length_a [8.2561]
_cell_length_b [8.0673]
_cell_length_c [5.6632]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.6789]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgBPd3]
_chemical_formula_sum '[Mg4 B4 Pd12]'
_cell_volume [290.2998]
_cell_formula_units_Z [4]
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  2  0.3347  0.5000  0.2584  1.0
  Mg  Mg1  2  0.3783  0.0000  0.2598  1.0
  B  B2  4  0.3603  0.2486  0.7912  1.0
  Pd  Pd3  4  0.0980  0.1918  0.7589  1.0
  Pd  Pd4  4  0.1165  0.2167  0.2774  1.0
  Pd  Pd5  2  0.2853  0.5000  0.7358  1.0
  Pd  Pd6  2  0.4254  0.0000  0.7902  1.0
]