data_MgB2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB2Pd
_chemical_formula_sum   'Mg1 B2 Pd1'
_cell_volume   49.68
_cell_formula_units_Z   1
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  Mg2  1  0.0  0.0  0.38  1.0
  B  B0  1  0.0  0.0  0.75  1.0
  B  B1  1  0.57  0.0  0.29  1.0
  Pd  Pd3  1  0.57  0.0  0.25  1.0

data_MgB2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgB2Pd
_chemical_formula_sum   'Mg1 B2 Pd1'
_cell_volume   49.68
_cell_formula_units_Z   1
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  0.0  0.0  0.38  1.0
  B  B1  1  0.0  0.0  0.75  1.0
  B  B2  1  0.57  0.0  0.29  1.0
  Pd  Pd3  1  0.57  0.0  0.25  1.0

Mg B B Pd