data_TaBPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   33.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBPd2
_chemical_formula_sum   'Ta1 B1 Pd2'
_cell_volume   57.11
_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
  Ta  Ta3  1  0.53  0.0  0.08  1.0
  B  B0  1  0.0  0.0  0.79  1.0
  Pd  Pd1  1  0.53  0.0  0.27  1.0
  Pd  Pd2  1  0.0  0.0  0.11  1.0

data_TaBPd2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.36
_cell_length_c   5.81
_cell_angle_alpha   106.79
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaBPd2
_chemical_formula_sum   'Ta1 B1 Pd2'
_cell_volume   57.11
_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
  Ta  Ta0  1  0.47  0.08  0.08  1.0
  B  B1  1  0.0  0.79  0.79  1.0
  Pd  Pd2  1  0.0  0.11  0.11  1.0
  Pd  Pd3  1  0.47  0.27  0.27  1.0

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