data_TiTe2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   4.22
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   97.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTe2Mo
_chemical_formula_sum   'Ti1 Te2 Mo1'
_cell_volume   84.09
_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  0.0  1.0
  Te  Te1  1  0.48  0.11  0.31  1.0
  Te  Te2  1  0.26  0.11  0.46  1.0
  Mo  Mo0  1  0.37  0.0  0.89  1.0

data_TiTe2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.45
_cell_length_b   4.22
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   97.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTe2Mo
_chemical_formula_sum   'Ti1 Te2 Mo1'
_cell_volume   84.09
_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  0.0  0.0  1.0
  Te  Te1  1  0.26  0.11  0.46  1.0
  Te  Te2  1  0.48  0.11  0.31  1.0
  Mo  Mo3  1  0.37  0.0  0.89  1.0

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