data_Nb2TlRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.21
_cell_length_b   9.21
_cell_length_c   9.21
_cell_angle_alpha   19.56
_cell_angle_beta   19.56
_cell_angle_gamma   19.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2TlRu
_chemical_formula_sum   'Nb2 Tl1 Ru1'
_cell_volume   76.46
_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  0.9  1.0
  Nb  Nb1  1  0.0  0.0  0.6  1.0
  Tl  Tl3  1  0.0  0.0  0.42  1.0
  Ru  Ru2  1  0.0  0.0  0.78  1.0

data_Nb2TlRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   3.13
_cell_length_c   9.21
_cell_angle_alpha   90.0
_cell_angle_beta   101.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2TlRu
_chemical_formula_sum   'Nb4 Tl2 Ru2'
_cell_volume   152.93
_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  0.4  1.0
  Nb  Nb1  2  0.0  0.0  0.1  1.0
  Tl  Tl2  2  0.0  0.0  0.58  1.0
  Ru  Ru3  2  0.0  0.0  0.22  1.0

Nb Nb Tl Ru
Nb Nb Tl Ru 0 3 o o o 1 2 o o o 1 3 o o o 