data_AsPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.09
_cell_length_c   4.68
_cell_angle_alpha   90.0
_cell_angle_beta   106.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPdSe2
_chemical_formula_sum   'As1 Pd1 Se2'
_cell_volume   76.09
_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
  As  As0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.42  0.0  0.25  1.0
  Se  Se2  1  0.68  0.04  0.17  1.0
  Se  Se3  1  0.15  0.04  0.33  1.0

data_AsPdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.14
_cell_length_c   4.68
_cell_angle_alpha   106.24
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPdSe2
_chemical_formula_sum   'As1 Pd1 Se2'
_cell_volume   76.09
_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
  As  As0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.58  0.75  1.0
  Se  Se2  1  0.96  0.32  0.83  1.0
  Se  Se3  1  0.96  0.85  0.67  1.0

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