data_BPdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   141.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPdSe2
_chemical_formula_sum   'B1 Pd1 Se2'
_cell_volume   93.48
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.57  1.0
  Se  Se2  1  0.51  0.0  0.67  1.0
  Se  Se3  1  0.51  0.0  0.48  1.0

data_BPdSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.58
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BPdSe2
_chemical_formula_sum   'B1 Pd1 Se2'
_cell_volume   93.48
_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
  B  B0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.0  0.0  0.57  1.0
  Se  Se2  1  0.0  0.51  0.48  1.0
  Se  Se3  1  0.0  0.51  0.67  1.0

B Pd Se Se
B Pd Se Se 0 0 + + o 0 2 - o - 0 2 o o - 0 1 o o - 1 3 - o o 1 3 o o o 1 2 - o o 1 2 o o o 2 3 o o o 