data_TaNb2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2B
_chemical_formula_sum   'Ta1 Nb2 B1'
_cell_volume   61.06
_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  0.71  0.0  0.51  1.0
  Nb  Nb1  1  0.71  0.0  0.43  1.0
  Nb  Nb2  1  0.0  0.0  0.92  1.0
  B  B0  1  0.0  0.0  0.97  1.0

data_TaNb2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   7.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNb2B
_chemical_formula_sum   'Ta1 Nb2 B1'
_cell_volume   61.06
_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  0.71  0.0  0.51  1.0
  Nb  Nb1  1  0.0  0.0  0.92  1.0
  Nb  Nb2  1  0.71  0.0  0.43  1.0
  B  B3  1  0.0  0.0  0.97  1.0

Ta Nb Nb B
Ta Nb Nb B 0 1 o o o 2 3 o o o 