data_SnAs2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   6.61
_cell_angle_alpha   106.16
_cell_angle_beta   106.16
_cell_angle_gamma   57.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAs2Pd
_chemical_formula_sum   'Sn1 As2 Pd1'
_cell_volume   83.11
_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
  Sn  Sn3  1  0.43  0.0  0.13  1.0
  As  As0  1  0.71  0.0  0.27  1.0
  As  As1  1  0.16  0.0  1.0  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_SnAs2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   3.97
_cell_length_c   6.61
_cell_angle_alpha   106.16
_cell_angle_beta   90.0
_cell_angle_gamma   118.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAs2Pd
_chemical_formula_sum   'Sn1 As2 Pd1'
_cell_volume   83.11
_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
  Sn  Sn0  1  0.0  0.57  0.87  1.0
  As  As1  1  0.0  0.29  0.73  1.0
  As  As2  1  0.0  0.84  0.0  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

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