data_Tl2PAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2PAu
_chemical_formula_sum   'Tl2 P1 Au1'
_cell_volume   94.83
_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  0.36  0.0  0.02  1.0
  Tl  Tl3  1  0.36  0.0  0.18  1.0
  P  P1  1  0.0  0.0  0.0  1.0
  Au  Au0  1  0.0  0.0  0.1  1.0

data_Tl2PAu
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Tl2PAu
_chemical_formula_sum   'Tl2 P1 Au1'
_cell_volume   94.9
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.36  0.0  0.02  1.0
  Tl  Tl1  1  0.36  0.0  0.18  1.0
  P  P2  1  0.0  0.0  0.0  1.0
  Au  Au3  1  0.0  0.0  0.1  1.0

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