data_YPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPdSe2
_chemical_formula_sum   'Y1 Pd1 Se2'
_cell_volume   83.4
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Pd  Pd0  1  0.0  0.0  0.34  1.0
  Se  Se1  1  0.77  0.77  0.03  1.0
  Se  Se2  1  0.77  0.77  0.65  1.0

data_YPdSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   6.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   YPdSe2
_chemical_formula_sum   'Y2 Pd2 Se4'
_cell_volume   166.8
_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
  Y  Y0  2  0.0  0.0  0.0  1.0
  Pd  Pd1  2  0.0  0.0  0.34  1.0
  Se  Se2  2  0.27  0.5  0.03  1.0
  Se  Se3  2  0.27  0.5  0.65  1.0

Y Pd Se Se
Y Pd Se Se 0 2 - - o 0 1 o o o 0 3 - - - 1 2 - - o 1 3 - - o 2 3 o o - 