data_Zr2NbTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11
_cell_length_b   4.61
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   101.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbTl
_chemical_formula_sum   'Zr2 Nb1 Tl1'
_cell_volume   87.15
_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
  Zr  Zr2  1  0.96  0.3  0.67  1.0
  Zr  Zr3  1  0.97  0.3  0.41  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.41  0.0  0.04  1.0

data_Zr2NbTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.61
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   101.01
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbTl
_chemical_formula_sum   'Zr2 Nb1 Tl1'
_cell_volume   87.15
_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
  Zr  Zr0  1  0.96  0.3  0.67  1.0
  Zr  Zr1  1  0.97  0.3  0.41  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.41  0.0  0.04  1.0

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