data_NaTl2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95
_cell_length_b   5.95
_cell_length_c   3.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Br
_chemical_formula_sum   'Na1 Tl2 Br1'
_cell_volume   123.68
_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  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.64  0.48  0.9  1.0
  Tl  Tl3  1  0.64  0.52  0.9  1.0
  Br  Br0  1  0.27  0.0  0.0  1.0

data_NaTl2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   5.95
_cell_length_c   5.95
_cell_angle_alpha   113.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTl2Br
_chemical_formula_sum   'Na1 Tl2 Br1'
_cell_volume   123.68
_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
  Tl  Tl1  1  0.9  0.64  0.52  1.0
  Tl  Tl2  1  0.9  0.64  0.48  1.0
  Br  Br3  1  0.0  0.27  0.0  1.0

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