data_Zr3Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71
_cell_length_b   9.71
_cell_length_c   9.71
_cell_angle_alpha   153.58
_cell_angle_beta   153.58
_cell_angle_gamma   37.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Tl
_chemical_formula_sum   'Zr6 Tl2'
_cell_volume   181.16
_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  Zr2  1  0.0  0.22  0.0  1.0
  Zr  Zr3  1  0.22  0.0  0.0  1.0
  Zr  Zr4  1  0.22  0.0  0.6  1.0
  Zr  Zr5  1  0.0  0.22  0.6  1.0
  Zr  Zr6  1  0.0  0.0  0.12  1.0
  Zr  Zr7  1  0.0  0.0  0.26  1.0
  Tl  Tl0  1  0.0  0.0  0.5  1.0
  Tl  Tl1  1  0.0  0.0  0.89  1.0

data_Zr3Tl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.28
_cell_length_b   6.28
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   108.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr3Tl
_chemical_formula_sum   'Zr12 Tl4'
_cell_volume   362.32
_cell_formula_units_Z   4
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  4  0.11  0.11  0.22  1.0
  Zr  Zr1  4  0.11  0.11  0.62  1.0
  Zr  Zr2  2  0.0  0.0  0.74  1.0
  Zr  Zr3  2  0.0  0.0  0.88  1.0
  Tl  Tl4  2  0.0  0.0  0.11  1.0
  Tl  Tl5  2  0.0  0.0  0.5  1.0

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