data_Ti2BPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.34
_cell_length_b   5.34
_cell_length_c   5.34
_cell_angle_alpha   150.68
_cell_angle_beta   132.55
_cell_angle_gamma   56.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BPd
_chemical_formula_sum   'Ti2 B1 Pd1'
_cell_volume   54.46
_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
  Ti  Ti2  1  0.0  0.0  0.32  1.0
  Ti  Ti3  1  0.35  0.0  0.87  1.0
  B  B0  1  0.0  0.0  0.77  1.0
  Pd  Pd1  1  0.0  0.15  0.82  1.0

data_Ti2BPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.29
_cell_length_c   5.34
_cell_angle_alpha   113.73
_cell_angle_beta   104.66
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BPd
_chemical_formula_sum   'Ti2 B1 Pd1'
_cell_volume   54.46
_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
  Ti  Ti0  1  0.0  0.32  0.32  1.0
  Ti  Ti1  1  0.0  0.87  0.52  1.0
  B  B2  1  0.0  0.77  0.77  1.0
  Pd  Pd3  1  0.85  0.68  0.68  1.0

Ti Ti B Pd
Ti Ti B Pd 0 1 - o - 0 1 o o o 0 3 o o o 0 3 o - - 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 