data_TaAlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   43.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlB2
_chemical_formula_sum   'Ta1 Al1 B2'
_cell_volume   42.75
_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  0.54  0.0  0.32  1.0
  Al  Al0  1  0.0  0.0  0.88  1.0
  B  B1  1  0.0  0.0  0.8  1.0
  B  B2  1  0.54  0.0  0.78  1.0

data_TaAlB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.33
_cell_length_c   4.48
_cell_angle_alpha   111.86
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAlB2
_chemical_formula_sum   'Ta1 Al1 B2'
_cell_volume   42.75
_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  0.46  0.32  0.32  1.0
  Al  Al1  1  0.0  0.88  0.88  1.0
  B  B2  1  0.0  0.8  0.8  1.0
  B  B3  1  0.46  0.78  0.78  1.0

Ta Al B B
Ta Al B B 0 2 o o - 0 2 o o o 0 2 + o - 0 2 + o o 0 1 o o - 0 1 + o - 0 3 o o - 0 3 o o o 1 2 o o o 1 3 o o o 1 3 - o o 2 3 o o o 2 3 - o o 