data_Zr2NbTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.92
_cell_length_b   9.92
_cell_length_c   9.92
_cell_angle_alpha   19.04
_cell_angle_beta   19.04
_cell_angle_gamma   19.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbTl
_chemical_formula_sum   'Zr2 Nb1 Tl1'
_cell_volume   90.65
_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
  Zr  Zr2  1  0.0  0.0  0.46  1.0
  Zr  Zr3  1  0.0  0.0  0.74  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.0  0.6  1.0

data_Zr2NbTl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.68
_cell_length_b   3.28
_cell_length_c   9.92
_cell_angle_alpha   90.0
_cell_angle_beta   101.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2NbTl
_chemical_formula_sum   'Zr4 Nb2 Tl2'
_cell_volume   181.29
_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
  Zr  Zr0  2  0.0  0.0  0.26  1.0
  Zr  Zr1  2  0.0  0.0  0.54  1.0
  Nb  Nb2  2  0.0  0.0  0.0  1.0
  Tl  Tl3  2  0.0  0.0  0.4  1.0

Zr Zr Nb Tl
Zr Zr Nb Tl 0 3 o o o 1 3 o o o 1 2 o o + 2 2 o + - 2 2 + - o 2 2 + o - 