data_Ti2TeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   136.34
_cell_angle_beta   136.34
_cell_angle_gamma   63.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TeAu
_chemical_formula_sum   'Ti2 Te1 Au1'
_cell_volume   74.25
_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  0.0  0.01  0.3  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.0  0.6  1.0
  Au  Au0  1  0.01  0.0  0.3  1.0

data_Ti2TeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.68
_cell_length_b   5.68
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   121.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2TeAu
_chemical_formula_sum   'Ti4 Te2 Au2'
_cell_volume   148.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Ti  Ti1  2  0.5  0.5  0.29  1.0
  Te  Te2  2  0.0  0.0  0.6  1.0
  Au  Au3  2  0.5  0.5  0.29  1.0

Ti Ti Te Au