data_TlSiAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   149.49
_cell_angle_beta   149.49
_cell_angle_gamma   43.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSiAu
_chemical_formula_sum   'Tl1 Si1 Au1'
_cell_volume   69.9
_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  0.03  1.0
  Si  Si1  1  0.0  0.0  0.56  1.0
  Au  Au0  1  0.0  0.0  0.47  1.0

data_TlSiAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   111.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlSiAu
_chemical_formula_sum   'Tl2 Si2 Au2'
_cell_volume   139.81
_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  0.97  1.0
  Si  Si1  2  0.0  0.0  0.44  1.0
  Au  Au2  2  0.0  0.0  0.53  1.0

Tl Si Au
Tl Si Au 0 0 + o + 0 0 o + + 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 0 1 o o - 0 1 o o o 1 2 o o o 