data_TlCuB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   5.93
_cell_angle_alpha   93.8
_cell_angle_beta   93.8
_cell_angle_gamma   46.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuB2
_chemical_formula_sum   'Tl1 Cu1 B2'
_cell_volume   65.66
_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
  Tl  Tl3  1  0.38  0.0  0.96  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.14  0.0  0.0  1.0
  B  B1  1  0.61  0.0  0.91  1.0

data_TlCuB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.91
_cell_length_c   5.93
_cell_angle_alpha   93.8
_cell_angle_beta   90.0
_cell_angle_gamma   113.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuB2
_chemical_formula_sum   'Tl1 Cu1 B2'
_cell_volume   65.66
_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
  Tl  Tl0  1  0.0  0.62  0.04  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.39  0.09  1.0
  B  B3  1  0.0  0.86  1.0  1.0

Tl Cu B B