data_TlP2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   124.37
_cell_angle_beta   124.37
_cell_angle_gamma   82.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlP2Au
_chemical_formula_sum   'Tl1 P2 Au1'
_cell_volume   78.92
_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  Tl3  1  0.31  0.0  0.86  1.0
  P  P1  1  0.0  0.31  0.86  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.71  1.0

data_TlP2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   4.94
_cell_angle_alpha   117.82
_cell_angle_beta   117.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlP2Au
_chemical_formula_sum   'Tl1 P2 Au1'
_cell_volume   78.92
_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  Tl0  1  0.86  0.55  0.55  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  P  P2  1  0.55  0.86  0.55  1.0
  Au  Au3  1  0.71  0.71  0.71  1.0

Tl P P Au
Tl P P Au 0 3 o o o 1 3 o o o 2 3 o o - 