data_Be3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be3Pd
_chemical_formula_sum   'Be6 Pd2'
_cell_volume   81.51
_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  1  0.4  0.39  0.97  1.0
  Be  Be1  1  0.17  0.62  0.97  1.0
  Be  Be2  1  0.64  0.62  0.97  1.0
  Be  Be3  1  0.4  0.61  0.99  1.0
  Be  Be4  1  0.64  0.38  0.99  1.0
  Be  Be5  1  0.17  0.38  0.99  1.0
  Pd  Pd6  1  0.4  0.89  0.97  1.0
  Pd  Pd7  1  0.4  0.11  0.99  1.0

data_Be3Pd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.96
_cell_length_b   4.8
_cell_length_c   4.91
_cell_angle_alpha   119.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Be3Pd
_chemical_formula_sum   'Be6 Pd2'
_cell_volume   81.51
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.49  0.38  0.14  1.0
  Be  Be1  2  0.49  0.38  0.61  1.0
  Be  Be2  2  0.49  0.61  0.61  1.0
  Pd  Pd3  2  0.49  0.11  0.11  1.0

Be Be Be Be Be Be Pd Pd
Be Be Be Be Be Be Pd Pd 0 5 o o o 0 3 o o o 0 4 o o o 0 2 o o o 1 5 o o o 1 3 o o o 1 6 o o o 2 3 o o o 2 4 o o o 3 5 o o o 4 7 o o o 6 7 o + o 