data_LiAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   134.49
_cell_angle_beta   134.49
_cell_angle_gamma   66.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAs2Pd
_chemical_formula_sum   'Li1 As2 Pd1'
_cell_volume   64.74
_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  Li2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.23  1.0
  As  As1  1  0.0  0.96  0.12  1.0
  Pd  Pd3  1  0.96  0.0  0.12  1.0

data_LiAs2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   5.06
_cell_angle_alpha   112.75
_cell_angle_beta   112.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAs2Pd
_chemical_formula_sum   'Li1 As2 Pd1'
_cell_volume   64.74
_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  0.0  0.0  0.0  1.0
  As  As1  1  0.16  0.12  0.16  1.0
  As  As2  1  0.23  0.23  0.23  1.0
  Pd  Pd3  1  0.12  0.16  0.16  1.0

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