data_TiTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   6.03
_cell_angle_alpha   104.88
_cell_angle_beta   104.88
_cell_angle_gamma   49.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTe2Ir
_chemical_formula_sum   'Ti1 Te2 Ir1'
_cell_volume   84.19
_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  0.53  0.0  0.49  1.0
  Te  Te2  1  0.71  0.0  0.3  1.0
  Ir  Ir0  1  0.12  0.0  0.89  1.0

data_TiTe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.37
_cell_length_c   6.03
_cell_angle_alpha   104.88
_cell_angle_beta   90.0
_cell_angle_gamma   114.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTe2Ir
_chemical_formula_sum   'Ti1 Te2 Ir1'
_cell_volume   84.19
_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  0.0  0.29  0.7  1.0
  Te  Te2  1  0.0  0.47  0.51  1.0
  Ir  Ir3  1  0.0  0.88  0.11  1.0

Ti Te Te Ir