data_YPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73
_cell_length_b   6.79
_cell_length_c   6.79
_cell_angle_alpha   31.72
_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   90.26
_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  0.82  1.0
  Pd  Pd0  1  0.86  0.0  0.22  1.0
  Se  Se1  1  0.86  0.0  0.45  1.0
  Se  Se2  1  0.0  0.0  0.1  1.0

data_YPdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.73
_cell_length_c   6.79
_cell_angle_alpha   90.0
_cell_angle_beta   105.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YPdSe2
_chemical_formula_sum   'Y1 Pd1 Se2'
_cell_volume   90.26
_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  Y0  1  0.18  0.0  0.18  1.0
  Pd  Pd1  1  0.78  0.86  0.78  1.0
  Se  Se2  1  0.55  0.86  0.55  1.0
  Se  Se3  1  0.9  0.0  0.9  1.0

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