data_GaPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaPdSe2
_chemical_formula_sum   'Ga1 Pd1 Se2'
_cell_volume   76.42
_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
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.73  1.0
  Se  Se2  1  0.6  0.6  0.38  1.0
  Se  Se3  1  0.6  0.6  0.08  1.0

data_GaPdSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   7.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GaPdSe2
_chemical_formula_sum   'Ga2 Pd2 Se4'
_cell_volume   152.84
_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
  Ga  Ga0  2  0.0  0.0  0.0  1.0
  Pd  Pd1  2  0.0  0.0  0.73  1.0
  Se  Se2  2  0.1  0.5  0.08  1.0
  Se  Se3  2  0.1  0.5  0.38  1.0

Ga Pd Se Se
Ga Pd Se Se 0 3 - - o 0 3 o - o 0 3 - o o 0 1 o o - 2 3 o o o 
PdGaSe2 crystallizes in the monoclinic Cm space group. Pd(1) is bonded in a single-bond geometry to one Ga(1) and one Se(1) atom. The Pd(1)-Ga(1) bond length is 2.04 Å. The Pd(1)-Se(1) bond length is 3.17 Å. Ga(1) is bonded in a 5-coordinate geometry to one Pd(1) and four equivalent Se(2) atoms. There are a spread of Ga(1)-Se(2) bond distances ranging from 1.90-2.78 Å. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a bent 150 degrees geometry to one Pd(1) and one Se(2) atom. The Se(1)-Se(2) bond length is 2.24 Å. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to four equivalent Ga(1) and one Se(1) atom.