data_TaB3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   9.77
_cell_length_c   4.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB3
_chemical_formula_sum   'Ta6 B18'
_cell_volume   217.14
_cell_formula_units_Z   6
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  Ta18  1  0.0  0.89  0.01  1.0
  Ta  Ta19  1  0.0  0.62  0.44  1.0
  Ta  Ta20  1  0.0  0.15  0.44  1.0
  Ta  Ta21  1  0.41  0.0  0.6  1.0
  Ta  Ta22  1  0.41  0.5  0.17  1.0
  Ta  Ta23  1  0.41  0.27  0.17  1.0
  B  B0  1  0.95  0.33  0.22  1.0
  B  B1  1  0.95  0.44  0.22  1.0
  B  B2  1  0.92  0.89  0.36  1.0
  B  B3  1  0.3  0.0  0.26  1.0
  B  B4  1  0.27  0.22  0.4  1.0
  B  B5  1  0.27  0.55  0.4  1.0
  B  B6  1  0.0  0.0  0.4  1.0
  B  B7  1  0.0  1.0  0.12  1.0
  B  B8  1  0.0  0.77  0.12  1.0
  B  B9  1  0.87  0.33  0.22  1.0
  B  B10  1  0.87  0.44  0.22  1.0
  B  B11  1  0.89  0.89  0.36  1.0
  B  B12  1  0.52  0.0  0.26  1.0
  B  B13  1  0.54  0.22  0.4  1.0
  B  B14  1  0.54  0.55  0.4  1.0
  B  B15  1  0.41  0.89  0.21  1.0
  B  B16  1  0.41  0.11  0.5  1.0
  B  B17  1  0.41  0.66  0.5  1.0

data_TaB3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   4.81
_cell_length_c   9.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaB3
_chemical_formula_sum   'Ta6 B18'
_cell_volume   217.14
_cell_formula_units_Z   6
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  0.01  0.0  0.89  1.0
  Ta  Ta1  1  0.17  0.41  0.27  1.0
  Ta  Ta2  1  0.17  0.41  0.5  1.0
  Ta  Ta3  1  0.44  0.0  0.15  1.0
  Ta  Ta4  1  0.44  0.0  0.62  1.0
  Ta  Ta5  1  0.6  0.41  0.0  1.0
  B  B6  1  0.12  0.0  0.77  1.0
  B  B7  1  0.12  0.0  1.0  1.0
  B  B8  1  0.21  0.41  0.89  1.0
  B  B9  1  0.22  0.87  0.33  1.0
  B  B10  1  0.22  0.87  0.44  1.0
  B  B11  1  0.22  0.95  0.33  1.0
  B  B12  1  0.22  0.95  0.44  1.0
  B  B13  1  0.26  0.3  0.0  1.0
  B  B14  1  0.26  0.52  0.0  1.0
  B  B15  1  0.36  0.89  0.89  1.0
  B  B16  1  0.36  0.92  0.89  1.0
  B  B17  1  0.4  0.27  0.22  1.0
  B  B18  1  0.4  0.27  0.55  1.0
  B  B19  1  0.4  0.54  0.22  1.0
  B  B20  1  0.4  0.54  0.55  1.0
  B  B21  1  0.4  0.0  0.0  1.0
  B  B22  1  0.5  0.41  0.11  1.0
  B  B23  1  0.5  0.41  0.66  1.0

Ta Ta Ta Ta Ta Ta B B B B B B B B B B B B B B B B B B
Ta Ta Ta Ta Ta Ta B B B B B B B B B B B B B B B B B B 0 14 o o o 0 13 o o o 1 11 o o o 2 12 o o o 2 10 o o o 3 22 o o o 4 11 o o o 4 20 o o o 5 10 o o o 5 19 o o o 6 15 o o o 7 16 o o o 8 17 o o o 8 12 + + o 9 21 o - o 9 18 o o o 10 22 o o o 10 19 o o o 11 23 o o o 11 20 o o o 12 17 - - o 12 13 o - o 18 21 o - o 19 22 o o o 20 23 o o o 