data_TiGaB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.07
_cell_length_c   2.94
_cell_angle_alpha   78.48
_cell_angle_beta   68.85
_cell_angle_gamma   32.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaB
_chemical_formula_sum   'Ti1 Ga1 B1'
_cell_volume   39.13
_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  Ti2  1  0.73  0.38  0.42  1.0
  Ga  Ga1  1  0.73  0.38  0.12  1.0
  B  B0  1  0.73  0.38  0.54  1.0

data_TiGaB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.45
_cell_length_b   9.54
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   125.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiGaB
_chemical_formula_sum   'Ti2 Ga2 B2'
_cell_volume   78.27
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.23  0.5  0.15  1.0
  Ga  Ga1  2  0.23  0.5  0.85  1.0
  B  B2  2  0.23  0.5  0.26  1.0

Ti Ga B