data_Sn2PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   7.3
_cell_angle_alpha   104.7
_cell_angle_beta   104.7
_cell_angle_gamma   58.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2PdSe
_chemical_formula_sum   'Sn2 Pd1 Se1'
_cell_volume   92.24
_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  Sn2  1  0.11  0.0  0.07  1.0
  Sn  Sn3  1  0.6  0.0  0.92  1.0
  Pd  Pd0  1  0.36  0.0  0.49  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Sn2PdSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   3.93
_cell_length_c   7.3
_cell_angle_alpha   104.7
_cell_angle_beta   90.0
_cell_angle_gamma   119.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2PdSe
_chemical_formula_sum   'Sn2 Pd1 Se1'
_cell_volume   92.24
_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  0.4  0.08  1.0
  Sn  Sn1  1  0.0  0.89  0.93  1.0
  Pd  Pd2  1  0.0  0.64  0.51  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sn Sn Pd Se
Sn Sn Pd Se 0 3 o o o 0 2 o o o 1 3 + o + 1 2 o o o 2 3 o o o 