data_TaTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.17
_cell_length_b   5.22
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   100.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl3
_chemical_formula_sum   'Ta1 Tl3'
_cell_volume   98.03
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.18  0.61  0.55  1.0
  Tl  Tl2  1  0.45  0.0  0.96  1.0
  Tl  Tl3  1  0.89  0.61  0.36  1.0

data_TaTl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   5.22
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   100.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl3
_chemical_formula_sum   'Ta1 Tl3'
_cell_volume   98.03
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.18  0.61  0.55  1.0
  Tl  Tl2  1  0.45  0.0  0.96  1.0
  Tl  Tl3  1  0.89  0.61  0.36  1.0

Ta Tl Tl Tl
Ta Tl Tl Tl 0 2 - o - 0 2 o o - 1 3 - o o 