data_As3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   2.86
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As3Pd
_chemical_formula_sum   'As3 Pd1'
_cell_volume   74.72
_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
  As  As0  1  0.43  0.43  0.7  1.0
  As  As1  1  0.0  0.0  0.0  1.0
  As  As2  1  0.43  0.43  0.45  1.0
  Pd  Pd3  1  0.0  0.0  0.57  1.0

data_As3Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.04
_cell_length_b   4.04
_cell_length_c   9.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   As3Pd
_chemical_formula_sum   'As6 Pd2'
_cell_volume   149.45
_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
  As  As0  2  0.0  0.0  0.0  1.0
  As  As1  2  0.43  0.0  0.45  1.0
  As  As2  2  0.43  0.0  0.7  1.0
  Pd  Pd3  2  0.0  0.0  0.57  1.0

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