data_LiAsPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.65
_cell_angle_alpha   141.27
_cell_angle_beta   133.66
_cell_angle_gamma   61.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAsPd
_chemical_formula_sum   'Li1 As1 Pd1'
_cell_volume   45.12
_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  0.33  1.0
  As  As0  1  0.0  0.0  0.9  1.0
  Pd  Pd2  1  0.0  0.0  0.74  1.0

data_LiAsPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.66
_cell_length_c   4.65
_cell_angle_alpha   113.17
_cell_angle_beta   109.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiAsPd
_chemical_formula_sum   'Li1 As1 Pd1'
_cell_volume   45.12
_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  0.67  0.67  0.67  1.0
  As  As1  1  0.1  0.1  0.1  1.0
  Pd  Pd2  1  0.26  0.26  0.26  1.0

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