data_AsPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   6.7
_cell_angle_alpha   32.81
_cell_angle_beta   32.81
_cell_angle_gamma   32.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsPdSe2
_chemical_formula_sum   'As1 Pd1 Se2'
_cell_volume   78.72
_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  0.0  0.51  1.0
  Se  Se2  1  0.0  0.0  0.33  1.0
  Se  Se3  1  0.0  0.0  0.69  1.0

data_AsPdSe2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   6.56
_cell_length_b   3.79
_cell_length_c   6.7
_cell_angle_alpha   90.0
_cell_angle_beta   109.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   AsPdSe2
_chemical_formula_sum   'As2 Pd2 Se4'
_cell_volume   157.44
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  As  As0  2  0.0  0.0  0.0  1.0
  Pd  Pd1  2  0.0  0.0  0.5  1.0
  Se  Se2  4  0.0  0.0  0.33  1.0

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