data_BePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePd2
_chemical_formula_sum   'Be2 Pd4'
_cell_volume   78.81
_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  0.0  0.4  0.32  1.0
  Be  Be1  1  0.08  0.2  0.95  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.63  1.0
  Pd  Pd4  1  0.0  0.4  0.95  1.0
  Pd  Pd5  1  0.08  0.2  0.32  1.0

data_BePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BePd2
_chemical_formula_sum   'Be2 Pd4'
_cell_volume   78.81
_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  -0.0  0.4  0.32  1.0
  Be  Be1  1  0.08  0.2  0.95  1.0
  Pd  Pd2  1  -0.0  0.4  0.95  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0
  Pd  Pd4  1  0.0  0.0  0.63  1.0
  Pd  Pd5  1  0.08  0.2  0.32  1.0

Be Be Pd Pd Pd Pd
Be Be Pd Pd Pd Pd 0 5 o o o 1 2 o o + 1 3 o o o 1 4 o o o 2 3 o o - 3 5 o o o 