data_TiFeTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   6.37
_cell_angle_alpha   104.74
_cell_angle_beta   104.74
_cell_angle_gamma   54.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeTe2
_chemical_formula_sum   'Ti1 Fe1 Te2'
_cell_volume   80.32
_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
  Fe  Fe0  1  0.68  0.0  0.05  1.0
  Te  Te1  1  0.93  0.0  0.71  1.0
  Te  Te2  1  0.43  0.0  0.4  1.0

data_TiFeTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   4.03
_cell_length_c   6.37
_cell_angle_alpha   104.74
_cell_angle_beta   90.0
_cell_angle_gamma   117.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiFeTe2
_chemical_formula_sum   'Ti1 Fe1 Te2'
_cell_volume   80.32
_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
  Fe  Fe1  1  0.0  0.32  0.95  1.0
  Te  Te2  1  0.0  0.07  0.29  1.0
  Te  Te3  1  0.0  0.57  0.6  1.0

Ti Fe Te Te