data_ZrTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18
_cell_length_b   6.18
_cell_length_c   8.04
_cell_angle_alpha   105.98
_cell_angle_beta   105.98
_cell_angle_gamma   31.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl2
_chemical_formula_sum   'Zr2 Tl4'
_cell_volume   152.67
_cell_formula_units_Z   2
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  Zr4  1  0.1  0.0  0.98  1.0
  Zr  Zr5  1  0.51  0.0  0.73  1.0
  Tl  Tl0  1  0.35  0.0  0.28  1.0
  Tl  Tl1  1  0.18  0.0  0.53  1.0
  Tl  Tl2  1  0.43  0.0  0.18  1.0
  Tl  Tl3  1  0.26  0.0  0.43  1.0

data_ZrTl2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.33
_cell_length_b   6.18
_cell_length_c   8.04
_cell_angle_alpha   105.98
_cell_angle_beta   90.0
_cell_angle_gamma   105.62
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrTl2
_chemical_formula_sum   'Zr2 Tl4'
_cell_volume   152.67
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Zr0  2  0.0  0.29  0.12  1.0
  Tl  Tl1  2  0.0  0.38  0.67  1.0
  Tl  Tl2  2  0.0  0.45  0.57  1.0

Zr Zr Tl Tl Tl Tl