data_NaTlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   37.9
_cell_angle_beta   37.9
_cell_angle_gamma   37.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlB2
_chemical_formula_sum   'Na1 Tl1 B2'
_cell_volume   71.66
_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  Na2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.29  1.0
  B  B0  1  0.0  0.0  0.94  1.0
  B  B1  1  0.0  0.0  0.64  1.0

data_NaTlB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.7
_cell_length_b   3.87
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   112.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTlB2
_chemical_formula_sum   'Na2 Tl2 B4'
_cell_volume   143.32
_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
  Na  Na0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.71  1.0
  B  B2  2  0.0  0.0  0.06  1.0
  B  B3  2  0.0  0.0  0.36  1.0

Na Tl B B