data_TaNb2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   141.78
_cell_angle_beta   122.89
_cell_angle_gamma   70.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2B
_chemical_formula_sum   'Ta1 Nb2 B1'
_cell_volume   61.9
_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  0.0  0.37  0.34  1.0
  Nb  Nb1  1  0.0  0.37  0.69  1.0
  Nb  Nb2  1  0.0  0.0  0.02  1.0
  B  B0  1  0.0  0.0  0.05  1.0

data_TaNb2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.73
_cell_length_c   4.95
_cell_angle_alpha   118.56
_cell_angle_beta   109.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2B
_chemical_formula_sum   'Ta1 Nb2 B1'
_cell_volume   61.9
_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  0.66  0.02  0.02  1.0
  Nb  Nb1  1  0.31  0.67  0.67  1.0
  Nb  Nb2  1  0.98  0.98  0.98  1.0
  B  B3  1  0.95  0.95  0.95  1.0

Ta Nb Nb B