data_Li2VPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.62
_cell_length_b   2.62
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2VPd
_chemical_formula_sum   'Li2 V1 Pd1'
_cell_volume   57.74
_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  0.44  0.0  0.47  1.0
  Li  Li1  1  0.44  0.0  0.71  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Pd  Pd2  1  0.0  0.0  0.59  1.0

data_Li2VPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   2.62
_cell_length_c   9.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2VPd
_chemical_formula_sum   'Li2 V1 Pd1'
_cell_volume   57.74
_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  0.44  0.0  0.47  1.0
  Li  Li1  1  0.44  0.0  0.71  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.59  1.0

Li Li V Pd
Li Li V Pd 0 3 o o o 0 3 + o o 1 3 o o o 1 3 + o o 1 2 + o + 1 2 o o + 2 2 + + o 2 2 o + o 2 2 + o o 