data_TlZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54
_cell_length_b   6.54
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   133.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZn3
_chemical_formula_sum   'Tl2 Zn6'
_cell_volume   161.21
_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
  Tl  Tl0  1  0.6  0.83  0.87  1.0
  Tl  Tl1  1  0.6  0.17  0.29  1.0
  Zn  Zn2  1  0.6  0.79  0.87  1.0
  Zn  Zn3  1  0.31  0.51  0.87  1.0
  Zn  Zn4  1  0.89  0.51  0.87  1.0
  Zn  Zn5  1  0.6  0.21  0.29  1.0
  Zn  Zn6  1  0.89  0.49  0.29  1.0
  Zn  Zn7  1  0.31  0.49  0.29  1.0

data_TlZn3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.16
_cell_length_b   5.2
_cell_length_c   6.54
_cell_angle_alpha   113.43
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlZn3
_chemical_formula_sum   'Tl2 Zn6'
_cell_volume   161.21
_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
  Tl  Tl0  2  0.21  0.83  0.33  1.0
  Zn  Zn1  2  0.21  0.51  0.31  1.0
  Zn  Zn2  2  0.21  0.51  0.72  1.0
  Zn  Zn3  2  0.21  0.79  0.29  1.0

Tl Tl Zn Zn Zn Zn Zn Zn