data_TlCuTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   129.14
_cell_angle_beta   129.14
_cell_angle_gamma   74.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuTc2
_chemical_formula_sum   'Tl1 Cu1 Tc2'
_cell_volume   62.95
_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  0.04  0.89  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.04  0.0  0.89  1.0
  Tc  Tc2  1  0.0  0.0  0.78  1.0

data_TlCuTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.08
_cell_length_c   4.75
_cell_angle_alpha   115.43
_cell_angle_beta   115.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCuTc2
_chemical_formula_sum   'Tl1 Cu1 Tc2'
_cell_volume   62.95
_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  0.85  0.89  0.85  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.78  0.78  0.78  1.0
  Tc  Tc3  1  0.89  0.85  0.85  1.0

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