data_TaGa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   140.58
_cell_angle_beta   138.82
_cell_angle_gamma   58.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGa2B
_chemical_formula_sum   'Ta1 Ga2 B1'
_cell_volume   54.84
_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  0.0  0.45  1.0
  Ga  Ga1  1  0.72  0.0  0.11  1.0
  Ga  Ga2  1  0.0  0.79  0.34  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TaGa2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.58
_cell_length_c   5.1
_cell_angle_alpha   110.59
_cell_angle_beta   109.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaGa2B
_chemical_formula_sum   'Ta1 Ga2 B1'
_cell_volume   54.84
_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  0.55  0.55  0.55  1.0
  Ga  Ga1  1  0.61  0.89  0.61  1.0
  Ga  Ga2  1  0.66  0.45  0.45  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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