data_Tl2CuB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   144.72
_cell_angle_beta   144.72
_cell_angle_gamma   50.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CuB
_chemical_formula_sum   'Tl2 Cu1 B1'
_cell_volume   79.83
_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  Tl2  1  0.0  0.0  0.62  1.0
  Tl  Tl3  1  0.0  0.88  0.81  1.0
  Cu  Cu1  1  0.88  0.0  0.81  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Tl2CuB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   6.22
_cell_angle_alpha   107.64
_cell_angle_beta   107.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CuB
_chemical_formula_sum   'Tl2 Cu1 B1'
_cell_volume   79.83
_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  0.62  0.62  0.62  1.0
  Tl  Tl1  1  0.92  0.81  0.92  1.0
  Cu  Cu2  1  0.81  0.92  0.92  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Tl Tl Cu B