data_TlZn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   6.22
_cell_angle_alpha   100.0
_cell_angle_beta   100.0
_cell_angle_gamma   59.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn2B
_chemical_formula_sum   'Tl1 Zn2 B1'
_cell_volume   74.16
_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  Tl1  1  0.51  0.0  0.54  1.0
  Zn  Zn2  1  0.06  0.0  0.2  1.0
  Zn  Zn3  1  0.71  0.0  0.92  1.0
  B  B0  1  0.88  0.0  0.58  1.0

data_TlZn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   3.75
_cell_length_c   6.22
_cell_angle_alpha   100.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn2B
_chemical_formula_sum   'Tl1 Zn2 B1'
_cell_volume   74.16
_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  0.49  0.46  1.0
  Zn  Zn1  1  0.0  0.29  0.08  1.0
  Zn  Zn2  1  0.0  0.94  0.8  1.0
  B  B3  1  0.0  0.12  0.42  1.0

Tl Zn Zn B