data_TlCu2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlCu2Tc
_chemical_formula_sum   'Tl1 Cu2 Tc1'
_cell_volume   61.91
_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  0.47  0.47  0.42  1.0
  Cu  Cu0  1  0.0  0.0  0.32  1.0
  Cu  Cu1  1  0.47  0.47  0.71  1.0
  Tc  Tc2  1  0.0  0.0  0.27  1.0

data_TlCu2Tc
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlCu2Tc
_chemical_formula_sum   'Tl2 Cu4 Tc2'
_cell_volume   123.83
_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
  Tl  Tl0  2  0.47  0.0  0.42  1.0
  Tc  Tc1  2  0.0  0.0  0.27  1.0
  Cu  Cu2  2  0.0  0.0  0.32  1.0
  Cu  Cu3  2  0.47  0.0  0.71  1.0

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