data_Ti5Tc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   92.88
_cell_angle_beta   92.88
_cell_angle_gamma   154.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Tc4
_chemical_formula_sum   'Ti5 Tc4'
_cell_volume   137.95
_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
  Ti  Ti4  1  0.0  0.0  0.0  1.0
  Ti  Ti5  1  0.16  0.16  0.0  1.0
  Ti  Ti6  1  0.42  0.58  0.54  1.0
  Ti  Ti7  1  0.58  0.42  0.54  1.0
  Ti  Ti8  1  0.58  0.58  0.54  1.0
  Tc  Tc0  1  0.0  0.16  0.0  1.0
  Tc  Tc1  1  0.0  0.31  0.0  1.0
  Tc  Tc2  1  0.16  0.0  0.0  1.0
  Tc  Tc3  1  0.31  0.0  0.0  1.0

data_Ti5Tc4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.08
_cell_length_b   13.39
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   102.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti5Tc4
_chemical_formula_sum   'Ti10 Tc8'
_cell_volume   275.91
_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
  Ti  Ti0  4  0.04  0.08  0.54  1.0
  Ti  Ti1  2  0.0  0.0  0.0  1.0
  Ti  Ti2  2  0.34  0.5  0.0  1.0
  Ti  Ti3  2  0.46  0.5  0.54  1.0
  Tc  Tc4  4  0.35  0.35  -0.0  1.0
  Tc  Tc5  4  0.42  0.42  -0.0  1.0

Ti Ti Ti Ti Ti Tc Tc Tc Tc