data_ZrTl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   6.23
_cell_length_c   5.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl3
_chemical_formula_sum   'Zr2 Tl6'
_cell_volume   203.86
_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  Zr6  1  0.0  0.0  0.74  1.0
  Zr  Zr7  1  0.77  0.12  0.17  1.0
  Tl  Tl0  1  0.77  0.0  0.24  1.0
  Tl  Tl1  1  0.0  0.12  0.67  1.0
  Tl  Tl2  1  0.0  0.53  0.79  1.0
  Tl  Tl3  1  0.0  0.7  0.79  1.0
  Tl  Tl4  1  0.77  0.64  0.11  1.0
  Tl  Tl5  1  0.77  0.59  0.11  1.0

data_ZrTl3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.54
_cell_length_b   5.91
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl3
_chemical_formula_sum   'Zr2 Tl6'
_cell_volume   203.86
_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  Zr0  1  0.0  0.26  0.0  1.0
  Zr  Zr1  1  0.23  0.83  0.88  1.0
  Tl  Tl2  1  0.0  0.21  0.3  1.0
  Tl  Tl3  1  0.0  0.21  0.47  1.0
  Tl  Tl4  1  0.0  0.33  0.88  1.0
  Tl  Tl5  1  0.23  0.76  0.0  1.0
  Tl  Tl6  1  0.23  0.89  0.36  1.0
  Tl  Tl7  1  0.23  0.89  0.41  1.0

Zr Zr Tl Tl Tl Tl Tl Tl
Zr Zr Tl Tl Tl Tl Tl Tl 0 3 o o o 1 2 o o o 4 5 o o o 6 7 o o o 