data_TiTl2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   4.39
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTl2Mo
_chemical_formula_sum   'Ti1 Tl2 Mo1'
_cell_volume   78.63
_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  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.49  0.2  0.51  1.0
  Tl  Tl3  1  0.49  0.2  0.48  1.0
  Mo  Mo0  1  0.0  0.0  0.99  1.0

data_TiTl2Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.39
_cell_length_b   2.99
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiTl2Mo
_chemical_formula_sum   'Ti1 Tl2 Mo1'
_cell_volume   78.63
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.2  0.5  0.48  1.0
  Tl  Tl2  1  0.2  0.5  0.51  1.0
  Mo  Mo3  1  0.0  0.0  0.99  1.0

Ti Tl Tl Mo
Ti Tl Tl Mo 0 3 o o - 1 2 o o o 