data_Ag2PdSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   134.54
_cell_angle_beta   134.54
_cell_angle_gamma   66.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ag2PdSe
_chemical_formula_sum   'Ag2 Pd1 Se1'
_cell_volume   71.21
_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
  Ag  Ag0  1  0.02  0.0  0.19  1.0
  Ag  Ag1  1  0.0  0.02  0.19  1.0
  Pd  Pd2  1  0.0  0.0  0.37  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Ag2PdSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   123.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ag2PdSe
_chemical_formula_sum   'Ag4 Pd2 Se2'
_cell_volume   142.43
_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
  Ag  Ag0  4  0.49  0.49  0.17  1.0
  Pd  Pd1  2  0.0  0.0  0.37  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Ag Ag Pd Se
Ag Ag Pd Se 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 