data_Ti2TeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   4.59
_cell_angle_alpha   96.07
_cell_angle_beta   96.07
_cell_angle_gamma   38.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TeAu
_chemical_formula_sum   'Ti2 Te1 Au1'
_cell_volume   76.27
_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  Ti2  1  0.07  0.0  0.28  1.0
  Ti  Ti3  1  0.07  0.0  0.15  1.0
  Te  Te1  1  0.18  0.0  0.83  1.0
  Au  Au0  1  0.68  0.0  0.58  1.0

data_Ti2TeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.59
_cell_length_c   5.21
_cell_angle_alpha   96.07
_cell_angle_beta   109.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TeAu
_chemical_formula_sum   'Ti2 Te1 Au1'
_cell_volume   76.27
_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  0.15  0.07  1.0
  Ti  Ti1  1  0.0  0.28  0.07  1.0
  Te  Te2  1  0.0  0.83  0.18  1.0
  Au  Au3  1  0.0  0.58  0.68  1.0

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