data_Na2ZrTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   3.07
_cell_length_c   11.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZrTl
_chemical_formula_sum   'Na2 Zr1 Tl1'
_cell_volume   107.53
_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
  Na  Na0  1  0.54  0.54  0.92  1.0
  Na  Na1  1  0.54  0.54  0.47  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.0  0.7  1.0

data_Na2ZrTl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   11.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2ZrTl
_chemical_formula_sum   'Na4 Zr2 Tl2'
_cell_volume   215.06
_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
  Na  Na0  2  0.04  0.5  0.47  1.0
  Na  Na1  2  0.04  0.5  0.92  1.0
  Zr  Zr2  2  0.0  0.0  0.0  1.0
  Tl  Tl3  2  0.0  0.0  0.7  1.0

Na Na Zr Tl