data_PdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05
_cell_length_b   7.05
_cell_length_c   7.05
_cell_angle_alpha   155.54
_cell_angle_beta   155.54
_cell_angle_gamma   34.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdSe2
_chemical_formula_sum   'Pd1 Se2'
_cell_volume   60.13
_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
  Pd  Pd0  1  0.0  0.0  0.0  1.0
  Se  Se1  1  0.0  0.0  0.94  1.0
  Se  Se2  1  0.0  0.0  0.53  1.0

data_PdSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.23
_cell_length_b   4.23
_cell_length_c   7.05
_cell_angle_alpha   90.0
_cell_angle_beta   107.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   PdSe2
_chemical_formula_sum   'Pd2 Se4'
_cell_volume   120.27
_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
  Pd  Pd0  2  0.0  0.0  0.0  1.0
  Se  Se1  2  0.03  0.5  0.53  1.0
  Se  Se2  2  0.44  0.5  0.94  1.0

Pd Se Se
Pd Se Se 0 1 o o - 0 2 o o - 1 2 o o o 2 2 + o + 2 2 o + + 