data_Na2TlSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   124.51
_cell_angle_beta   113.03
_cell_angle_gamma   92.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlSb
_chemical_formula_sum   'Na2 Tl1 Sb1'
_cell_volume   107.11
_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  0.48  0.0  0.83  1.0
  Na  Na1  1  0.0  0.94  0.85  1.0
  Tl  Tl3  1  0.0  0.0  0.68  1.0
  Sb  Sb2  1  0.0  0.0  0.0  1.0

data_Na2TlSb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.95
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   66.97
_cell_angle_beta   62.26
_cell_angle_gamma   62.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2TlSb
_chemical_formula_sum   'Na2 Tl1 Sb1'
_cell_volume   107.11
_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  -0.0  0.52  0.83  1.0
  Na  Na1  1  0.94  0.0  0.92  1.0
  Tl  Tl2  1  -0.0  0.0  0.68  1.0
  Sb  Sb3  1  0.0  0.0  0.0  1.0

Na Na Tl Sb
Na Na Tl Sb 0 1 o - o 0 1 + - o 0 2 o o o 0 3 + o + 1 3 o + + 1 2 o + o 