data_NaTlTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   139.25
_cell_angle_beta   139.25
_cell_angle_gamma   58.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTlTc2
_chemical_formula_sum   'Na1 Tl1 Tc2'
_cell_volume   70.48
_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
  Tl  Tl3  1  0.0  0.0  0.79  1.0
  Tc  Tc1  1  0.92  0.0  0.4  1.0
  Tc  Tc2  1  0.0  0.92  0.4  1.0

data_NaTlTc2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   119.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NaTlTc2
_chemical_formula_sum   'Na2 Tl2 Tc4'
_cell_volume   140.97
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  2  0.0  0.0  0.21  1.0
  Tc  Tc2  4  0.46  0.46  0.52  1.0

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