data_LiBePd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.89
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   91.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBePd2
_chemical_formula_sum   'Li1 Be1 Pd2'
_cell_volume   48.91
_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
  Li  Li1  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.93  0.0  0.96  1.0
  Pd  Pd2  1  0.41  0.45  0.59  1.0
  Pd  Pd3  1  0.31  0.45  0.33  1.0

data_LiBePd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   2.89
_cell_length_c   5.92
_cell_angle_alpha   90.0
_cell_angle_beta   91.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiBePd2
_chemical_formula_sum   'Li1 Be1 Pd2'
_cell_volume   48.91
_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
  Li  Li0  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.93  0.0  0.96  1.0
  Pd  Pd2  1  0.31  0.45  0.33  1.0
  Pd  Pd3  1  0.41  0.45  0.59  1.0

Li Be Pd Pd
Li Be Pd Pd 0 1 - o - 2 3 o o o 