data_TlIn2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   144.33
_cell_angle_beta   129.2
_cell_angle_gamma   63.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIn2Tc
_chemical_formula_sum   'Tl1 In2 Tc1'
_cell_volume   87.0
_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  Tl3  1  0.0  0.0  0.93  1.0
  In  In0  1  0.0  0.49  0.73  1.0
  In  In1  1  0.78  0.0  0.19  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0

data_TlIn2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.97
_cell_length_c   5.8
_cell_angle_alpha   115.4
_cell_angle_beta   107.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlIn2Tc
_chemical_formula_sum   'Tl1 In2 Tc1'
_cell_volume   87.0
_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  0.07  0.07  0.07  1.0
  In  In1  1  0.27  0.75  0.75  1.0
  In  In2  1  0.58  0.81  0.58  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

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