data_LiAsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   2.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAsPd
_chemical_formula_sum   'Li1 As1 Pd1'
_cell_volume   46.96
_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
  As  As0  1  1.0  0.5  0.45  1.0
  Pd  Pd2  1  0.16  0.25  0.45  1.0

data_LiAsPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.33
_cell_length_c   4.33
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAsPd
_chemical_formula_sum   'Li1 As1 Pd1'
_cell_volume   46.96
_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
  As  As1  1  0.45  1.0  0.5  1.0
  Pd  Pd2  1  0.45  0.16  0.25  1.0

Li As Pd
Li As Pd 0 2 o o - 0 2 o o o 1 2 + o o 