data_NbTl2Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTl2Re
_chemical_formula_sum   'Nb1 Tl2 Re1'
_cell_volume   80.02
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.57  0.0  0.28  1.0
  Tl  Tl3  1  0.57  0.0  0.51  1.0
  Re  Re1  1  0.0  0.0  0.9  1.0

data_NbTl2Re
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.04
_cell_length_b   5.37
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbTl2Re
_chemical_formula_sum   'Nb2 Tl4 Re2'
_cell_volume   160.12
_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
  Nb  Nb0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.07  0.5  0.28  1.0
  Tl  Tl2  2  0.07  0.5  0.51  1.0
  Re  Re3  2  0.0  0.0  0.9  1.0

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