data_Pd5Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   7.13
_cell_length_c   7.13
_cell_angle_alpha   24.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd5Se
_chemical_formula_sum   'Pd5 Se1'
_cell_volume   95.04
_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  0.27  0.0  0.04  1.0
  Pd  Pd1  1  0.27  0.0  0.35  1.0
  Pd  Pd2  1  0.27  0.0  0.67  1.0
  Pd  Pd3  1  0.0  0.0  0.63  1.0
  Pd  Pd4  1  0.0  0.0  0.03  1.0
  Se  Se5  1  0.0  0.0  0.47  1.0

data_Pd5Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   4.55
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   102.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pd5Se
_chemical_formula_sum   'Pd5 Se1'
_cell_volume   95.04
_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  0.33  0.27  0.33  1.0
  Pd  Pd1  1  0.37  0.0  0.37  1.0
  Pd  Pd2  1  0.65  0.27  0.65  1.0
  Pd  Pd3  1  0.96  0.27  0.96  1.0
  Pd  Pd4  1  0.97  0.0  0.97  1.0
  Se  Se5  1  0.53  0.0  0.53  1.0

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