data_Pd2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd2Se
_chemical_formula_sum   'Pd4 Se2'
_cell_volume   107.16
_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  0.0  0.14  0.16  1.0
  Pd  Pd1  1  0.86  0.07  0.67  1.0
  Pd  Pd2  1  0.86  0.07  0.82  1.0
  Pd  Pd3  1  0.0  0.14  0.31  1.0
  Se  Se4  1  0.0  0.0  0.73  1.0
  Se  Se5  1  0.0  0.0  0.24  1.0

data_Pd2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd2Se
_chemical_formula_sum   'Pd4 Se2'
_cell_volume   107.16
_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  -0.0  0.14  0.16  1.0
  Pd  Pd1  1  -0.0  0.14  0.31  1.0
  Pd  Pd2  1  0.86  0.07  0.67  1.0
  Pd  Pd3  1  0.86  0.07  0.82  1.0
  Se  Se4  1  0.0  0.0  0.24  1.0
  Se  Se5  1  0.0  0.0  0.73  1.0

Pd Pd Pd Pd Se Se
Pd Pd Pd Pd Se Se 0 5 o o o 1 4 + o o 2 4 + o o 3 5 o o o 