data_TaTl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   2.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Re
_chemical_formula_sum   'Ta1 Tl2 Re1'
_cell_volume   80.15
_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  Ta1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.46  0.34  0.47  1.0
  Tl  Tl3  1  0.46  0.66  0.47  1.0
  Re  Re0  1  0.91  0.0  0.0  1.0

data_TaTl2Re
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   5.52
_cell_length_c   5.52
_cell_angle_alpha   116.27
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2Re
_chemical_formula_sum   'Ta1 Tl2 Re1'
_cell_volume   80.15
_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  0.47  0.46  0.66  1.0
  Tl  Tl2  1  0.47  0.46  0.34  1.0
  Re  Re3  1  0.0  0.91  0.0  1.0

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