data_TiCu2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.63
_cell_length_b   2.63
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Tc
_chemical_formula_sum   'Ti1 Cu2 Tc1'
_cell_volume   55.03
_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
  Ti  Ti3  1  0.0  0.0  0.02  1.0
  Cu  Cu0  1  0.62  0.0  0.12  1.0
  Cu  Cu1  1  0.0  0.0  0.22  1.0
  Tc  Tc2  1  0.62  0.0  0.14  1.0

data_TiCu2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   2.63
_cell_length_c   8.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCu2Tc
_chemical_formula_sum   'Ti1 Cu2 Tc1'
_cell_volume   55.03
_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
  Ti  Ti0  1  0.0  0.0  0.02  1.0
  Cu  Cu1  1  0.0  0.0  0.22  1.0
  Cu  Cu2  1  0.62  0.0  0.12  1.0
  Tc  Tc3  1  0.62  0.0  0.14  1.0

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