data_[Mg2B4Pd14]
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 [Cmmm]
_cell_length_a [7.1543]
_cell_length_b [10.6598]
_cell_length_c [4.0648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [MgB2Pd7]
_chemical_formula_sum '[Mg2 B4 Pd14]'
_cell_volume [309.9937]
_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  2  0.0000  0.0000  0.0000  1
  B  B1  4  0.0000  0.2850  0.5000  1
  Pd  Pd2  8  0.1881  0.1323  0.5000  1
  Pd  Pd3  4  0.0000  0.3233  0.0000  1
  Pd  Pd4  2  0.0000  0.5000  0.5000  1
]