data_TiTc2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   132.36
_cell_angle_beta   129.4
_cell_angle_gamma   72.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTc2Au
_chemical_formula_sum   'Ti1 Tc2 Au1'
_cell_volume   62.11
_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  0.85  1.0
  Tc  Tc1  1  0.0  0.0  0.06  1.0
  Tc  Tc2  1  0.94  0.0  0.91  1.0
  Au  Au0  1  0.0  0.06  0.96  1.0

data_TiTc2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   4.11
_cell_length_c   4.81
_cell_angle_alpha   115.3
_cell_angle_beta   113.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTc2Au
_chemical_formula_sum   'Ti1 Tc2 Au1'
_cell_volume   62.11
_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  0.15  0.15  0.15  1.0
  Tc  Tc1  1  0.03  0.09  0.03  1.0
  Tc  Tc2  1  0.94  0.94  0.94  1.0
  Au  Au3  1  0.04  0.1  0.1  1.0

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