data_Tl2TcCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.33
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   96.56
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2TcCl
_chemical_formula_sum   'Tl2 Tc1 Cl1'
_cell_volume   91.88
_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
  Tl  Tl2  1  0.58  0.66  0.73  1.0
  Tl  Tl3  1  0.91  0.66  0.34  1.0
  Tc  Tc1  1  0.25  0.0  0.04  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Tl2TcCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   3.42
_cell_length_c   8.12
_cell_angle_alpha   96.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2TcCl
_chemical_formula_sum   'Tl2 Tc1 Cl1'
_cell_volume   91.88
_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
  Tl  Tl0  1  0.34  0.09  0.66  1.0
  Tl  Tl1  1  0.34  0.42  0.27  1.0
  Tc  Tc2  1  0.0  0.75  0.96  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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