data_ZrTl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97
_cell_length_b   8.97
_cell_length_c   8.97
_cell_angle_alpha   153.09
_cell_angle_beta   153.09
_cell_angle_gamma   38.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTl4
_chemical_formula_sum   'Zr1 Tl4'
_cell_volume   147.58
_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  Zr4  1  0.0  0.0  0.0  1.0
  Tl  Tl0  1  0.09  0.0  0.24  1.0
  Tl  Tl1  1  0.0  0.09  0.24  1.0
  Tl  Tl2  1  0.0  0.0  0.96  1.0
  Tl  Tl3  1  0.0  0.0  0.98  1.0

data_ZrTl4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   8.97
_cell_angle_alpha   90.0
_cell_angle_beta   109.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTl4
_chemical_formula_sum   'Zr2 Tl8'
_cell_volume   295.15
_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  4  0.04  0.04  0.85  1.0
  Tl  Tl2  2  0.0  0.0  0.02  1.0
  Tl  Tl3  2  0.0  0.0  0.04  1.0

Zr Tl Tl Tl Tl