data_Li2BPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   139.24
_cell_angle_beta   139.24
_cell_angle_gamma   59.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2BPd
_chemical_formula_sum   'Li2 B1 Pd1'
_cell_volume   43.84
_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  0.64  0.0  0.05  1.0
  Li  Li2  1  0.0  0.64  0.05  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.09  1.0

data_Li2BPd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   4.7
_cell_angle_alpha   90.0
_cell_angle_beta   119.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2BPd
_chemical_formula_sum   'Li4 B2 Pd2'
_cell_volume   87.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.32  0.32  0.59  1.0
  B  B1  2  0.0  0.0  0.0  1.0
  Pd  Pd2  2  0.0  0.0  0.91  1.0

Li Li B Pd
Li Li B Pd 0 1 + - o 0 3 + o o 0 2 + o o 1 3 o + o 1 2 o + o 2 3 o o o 