data_TlGa2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   3.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGa2B
_chemical_formula_sum   'Tl1 Ga2 B1'
_cell_volume   73.98
_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
  Tl  Tl3  1  0.56  0.0  0.0  1.0
  Ga  Ga1  1  0.56  0.32  0.79  1.0
  Ga  Ga2  1  0.56  0.68  0.79  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TlGa2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   115.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGa2B
_chemical_formula_sum   'Tl1 Ga2 B1'
_cell_volume   73.98
_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
  Tl  Tl0  1  -0.0  0.56  0.0  1.0
  Ga  Ga1  1  0.79  0.56  0.32  1.0
  Ga  Ga2  1  0.79  0.56  0.68  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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