data_PdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69
_cell_length_b   5.89
_cell_length_c   30.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PdSe2
_chemical_formula_sum   'Pd2 Se4'
_cell_volume   1025.12
_cell_formula_units_Z   2
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  0.5  0.5  0.16  1.0
  Pd  Pd1  1  0.0  0.0  0.16  1.0
  Se  Se2  1  0.61  0.12  0.19  1.0
  Se  Se3  1  0.11  0.38  0.14  1.0
  Se  Se4  1  0.89  0.62  0.19  1.0
  Se  Se5  1  0.39  0.88  0.14  1.0

Pd Pd Se Se Se Se 0 3 o o o 0 5 o o o 0 2 o o o 0 4 o o o 1 4 - - o 1 2 - o o 1 5 o - o 1 3 o o o 2 5 o - o 3 4 - o o 
data_PdSe2
_symmetry_space_group_name_H-M   P2_1/c
_cell_length_a   30.59
_cell_length_b   5.69
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   14
_chemical_formula_structural   PdSe2
_chemical_formula_sum   'Pd2 Se4'
_cell_volume   1025.12
_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, y+1/2, -z+1/2'
  4  'x, -y+1/2, z+1/2'
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  4  0.03  0.61  0.12  1.0
