data_BaTlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   37.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlB2
_chemical_formula_sum   'Ba1 Tl1 B2'
_cell_volume   84.21
_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
  Ba  Ba2  1  0.0  0.0  0.72  1.0
  Tl  Tl3  1  0.64  0.0  0.31  1.0
  B  B0  1  0.0  0.0  0.73  1.0
  B  B1  1  0.64  0.0  0.54  1.0

data_BaTlB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.2
_cell_length_c   6.46
_cell_angle_alpha   108.97
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlB2
_chemical_formula_sum   'Ba1 Tl1 B2'
_cell_volume   84.21
_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
  Ba  Ba0  1  0.0  0.72  0.72  1.0
  Tl  Tl1  1  0.36  0.31  0.31  1.0
  B  B2  1  0.0  0.73  0.73  1.0
  B  B3  1  0.36  0.54  0.54  1.0

Ba Tl B B
Ba Tl B B 0 2 o o o 0 3 - o o 1 3 o o o 2 3 - o o 