data_TiGaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   4.35
_cell_length_c   4.35
_cell_angle_alpha   45.81
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaB2
_chemical_formula_sum   'Ti1 Ga1 B2'
_cell_volume   41.77
_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
  Ti  Ti3  1  0.0  0.0  0.15  1.0
  Ga  Ga2  1  0.54  0.0  0.78  1.0
  B  B0  1  0.54  0.0  0.54  1.0
  B  B1  1  0.0  0.0  0.6  1.0

data_TiGaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.39
_cell_length_c   4.35
_cell_angle_alpha   112.91
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaB2
_chemical_formula_sum   'Ti1 Ga1 B2'
_cell_volume   41.77
_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
  Ti  Ti0  1  0.0  0.15  0.15  1.0
  Ga  Ga1  1  0.46  0.78  0.78  1.0
  B  B2  1  0.0  0.6  0.6  1.0
  B  B3  1  0.46  0.54  0.54  1.0

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