data_As3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97
_cell_length_b   6.97
_cell_length_c   3.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As3Pd
_chemical_formula_sum   'As6 Pd2'
_cell_volume   175.03
_cell_formula_units_Z   2
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  0.81  0.93  0.95  1.0
  As  As1  1  0.81  0.07  0.98  1.0
  As  As2  1  0.55  0.15  0.95  1.0
  As  As3  1  0.06  0.85  0.98  1.0
  As  As4  1  0.55  0.85  0.98  1.0
  As  As5  1  0.06  0.15  0.95  1.0
  Pd  Pd6  1  0.81  0.91  0.95  1.0
  Pd  Pd7  1  0.81  0.09  0.98  1.0

data_As3Pd
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.94
_cell_length_b   6.97
_cell_length_c   6.97
_cell_angle_alpha   113.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   As3Pd
_chemical_formula_sum   'As6 Pd2'
_cell_volume   175.03
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.48  0.25  0.15  1.0
  As  As1  2  0.48  0.5  0.93  1.0
  As  As2  2  0.48  0.75  0.15  1.0
  Pd  Pd3  2  0.48  0.5  0.91  1.0

As As As As As As Pd Pd