data_B2TePd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   4.23
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2TePd
_chemical_formula_sum   'B2 Te1 Pd1'
_cell_volume   67.34
_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  0.81  0.11  0.01  1.0
  B  B1  1  0.32  0.11  0.95  1.0
  Te  Te3  1  0.56  0.0  0.48  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_B2TePd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.23
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2TePd
_chemical_formula_sum   'B2 Te1 Pd1'
_cell_volume   67.34
_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  0.32  0.11  0.95  1.0
  B  B1  1  0.81  0.11  0.01  1.0
  Te  Te2  1  0.56  0.0  0.48  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

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