data_Na2TlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.17
_cell_length_c   5.48
_cell_angle_alpha   90.0
_cell_angle_beta   113.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlB
_chemical_formula_sum   'Na2 Tl1 B1'
_cell_volume   93.7
_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  0.09  0.29  1.0
  Na  Na2  1  0.77  0.0  0.5  1.0
  Tl  Tl3  1  0.98  0.09  0.25  1.0
  B  B0  1  0.96  0.0  0.52  1.0

data_Na2TlB
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.17
_cell_length_b   4.46
_cell_length_c   5.48
_cell_angle_alpha   113.13
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlB
_chemical_formula_sum   'Na2 Tl1 B1'
_cell_volume   93.7
_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  0.23  0.5  1.0
  Na  Na1  1  0.91  0.8  0.71  1.0
  Tl  Tl2  1  0.91  0.02  0.75  1.0
  B  B3  1  0.0  0.04  0.48  1.0

Na Na Tl B