data_TlNiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   5.49
_cell_angle_alpha   94.21
_cell_angle_beta   94.21
_cell_angle_gamma   64.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiB2
_chemical_formula_sum   'Tl1 Ni1 B2'
_cell_volume   53.97
_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
  Tl  Tl3  1  0.54  0.0  0.36  1.0
  Ni  Ni2  1  0.67  0.0  0.72  1.0
  B  B0  1  0.83  0.0  0.55  1.0
  B  B1  1  0.72  0.0  0.04  1.0

data_TlNiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   5.49
_cell_angle_alpha   85.79
_cell_angle_beta   85.79
_cell_angle_gamma   64.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlNiB2
_chemical_formula_sum   'Tl1 Ni1 B2'
_cell_volume   53.97
_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
  Tl  Tl0  1  0.46  0.0  0.36  1.0
  Ni  Ni1  1  0.33  0.0  0.72  1.0
  B  B2  1  0.17  0.0  0.55  1.0
  B  B3  1  0.28  0.0  0.04  1.0

Tl Ni B B