data_TlTeAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.96
_cell_length_b   6.96
_cell_length_c   6.96
_cell_angle_alpha   150.75
_cell_angle_beta   150.75
_cell_angle_gamma   41.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlTeAu
_chemical_formula_sum   'Tl1 Te1 Au1'
_cell_volume   80.23
_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
  Tl  Tl2  1  0.0  0.0  0.39  1.0
  Te  Te1  1  0.0  0.0  0.68  1.0
  Au  Au0  1  0.0  0.0  0.92  1.0

data_TlTeAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   6.96
_cell_angle_alpha   90.0
_cell_angle_beta   110.92
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlTeAu
_chemical_formula_sum   'Tl2 Te2 Au2'
_cell_volume   160.46
_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
  Tl  Tl0  2  0.0  0.0  0.61  1.0
  Te  Te1  2  0.0  0.0  0.32  1.0
  Au  Au2  2  0.0  0.0  0.08  1.0

Tl Te Au
Tl Te Au 0 1 o o o 1 2 o o o 