data_Ta2BPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   35.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BPd
_chemical_formula_sum   'Ta2 B1 Pd1'
_cell_volume   58.83
_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  Ta2  1  0.0  0.0  0.68  1.0
  Ta  Ta3  1  0.64  0.0  0.24  1.0
  B  B0  1  0.0  0.0  0.93  1.0
  Pd  Pd1  1  0.64  0.0  0.28  1.0

data_Ta2BPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.39
_cell_length_c   5.56
_cell_angle_alpha   107.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BPd
_chemical_formula_sum   'Ta2 B1 Pd1'
_cell_volume   58.83
_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  0.0  0.68  0.68  1.0
  Ta  Ta1  1  0.36  0.24  0.24  1.0
  B  B2  1  0.0  0.93  0.93  1.0
  Pd  Pd3  1  0.36  0.28  0.28  1.0

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