data_BaPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.09
_cell_length_b   6.09
_cell_length_c   6.09
_cell_angle_alpha   137.39
_cell_angle_beta   137.39
_cell_angle_gamma   61.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPdSe2
_chemical_formula_sum   'Ba1 Pd1 Se2'
_cell_volume   102.13
_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
  Ba  Ba0  1  0.21  0.0  0.61  1.0
  Pd  Pd1  1  0.0  0.0  0.22  1.0
  Se  Se2  1  0.0  0.21  0.61  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_BaPdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   6.09
_cell_angle_alpha   111.31
_cell_angle_beta   111.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaPdSe2
_chemical_formula_sum   'Ba1 Pd1 Se2'
_cell_volume   102.13
_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
  Ba  Ba0  1  0.61  0.4  0.4  1.0
  Pd  Pd1  1  0.22  0.22  0.22  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.4  0.61  0.4  1.0

Ba Pd Se Se