data_Sn2TeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   132.84
_cell_angle_beta   116.74
_cell_angle_gamma   82.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2TeAu
_chemical_formula_sum   'Sn2 Te1 Au1'
_cell_volume   108.85
_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
  Sn  Sn1  1  0.0  0.92  0.82  1.0
  Sn  Sn2  1  0.23  0.0  0.36  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.18  1.0

data_Sn2TeAu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   63.26
_cell_angle_beta   66.42
_cell_angle_gamma   66.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2TeAu
_chemical_formula_sum   'Sn2 Te1 Au1'
_cell_volume   108.85
_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
  Sn  Sn0  1  0.13  0.23  0.64  1.0
  Sn  Sn1  1  0.82  0.0  0.1  1.0
  Te  Te2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.18  -0.0  0.82  1.0

Sn Sn Te Au
Sn Sn Te Au 0 2 o + + 1 3 o o o 2 3 o o o 