data_Ti2TlGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   2.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TlGa
_chemical_formula_sum   'Ti2 Tl1 Ga1'
_cell_volume   71.95
_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  Ti1  1  0.47  0.06  0.49  1.0
  Ti  Ti2  1  0.47  0.94  0.49  1.0
  Tl  Tl3  1  0.93  0.0  0.0  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0

data_Ti2TlGa
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.06
_cell_length_b   2.97
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   109.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2TlGa
_chemical_formula_sum   'Ti2 Tl1 Ga1'
_cell_volume   71.95
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.47  0.5  0.94  1.0
  Ti  Ti1  1  0.47  0.5  0.06  1.0
  Tl  Tl2  1  0.93  0.0  0.0  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0

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