data_ZrTlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   38.86
_cell_angle_beta   38.86
_cell_angle_gamma   38.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTlB2
_chemical_formula_sum   'Zr1 Tl1 B2'
_cell_volume   61.29
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.0  0.72  1.0
  B  B0  1  0.0  0.0  0.48  1.0
  B  B1  1  0.0  0.0  0.95  1.0

data_ZrTlB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.42
_cell_length_b   3.71
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   112.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTlB2
_chemical_formula_sum   'Zr2 Tl2 B4'
_cell_volume   122.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.28  1.0
  B  B2  2  -0.0  0.0  0.52  1.0
  B  B3  2  0.0  0.0  0.05  1.0

Zr Tl B B