data_NaTa2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   5.4
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   97.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTa2Tl
_chemical_formula_sum   'Na1 Ta2 Tl1'
_cell_volume   82.4
_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  0.0  0.0  1.0
  Ta  Ta1  1  0.31  0.7  0.77  1.0
  Ta  Ta2  1  0.03  0.7  0.3  1.0
  Tl  Tl3  1  0.17  0.0  0.53  1.0

data_NaTa2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   5.11
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTa2Tl
_chemical_formula_sum   'Na1 Ta2 Tl1'
_cell_volume   82.4
_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  0.0  0.0  1.0
  Ta  Ta1  1  0.69  0.23  0.3  1.0
  Ta  Ta2  1  0.97  0.7  0.3  1.0
  Tl  Tl3  1  0.83  0.47  0.0  1.0

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