data_Na2TlBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlBr
_chemical_formula_sum   'Na2 Tl1 Br1'
_cell_volume   122.15
_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
  Na  Na1  1  0.2  0.0  0.14  1.0
  Na  Na2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.21  0.14  1.0
  Br  Br0  1  0.2  0.21  0.0  1.0

data_Na2TlBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlBr
_chemical_formula_sum   'Na2 Tl1 Br1'
_cell_volume   122.15
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Na  Na1  1  0.2  0.0  0.14  1.0
  Tl  Tl2  1  0.0  0.21  0.14  1.0
  Br  Br3  1  0.2  0.21  0.0  1.0

Na Na Tl Br
Na Na Tl Br 0 1 o o o 0 2 o o o 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 