data_AlTc2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   3.74
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   91.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTc2Au
_chemical_formula_sum   'Al1 Tc2 Au1'
_cell_volume   61.7
_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
  Al  Al0  1  0.81  0.0  0.86  1.0
  Tc  Tc2  1  0.04  0.0  0.21  1.0
  Tc  Tc3  1  0.38  0.87  0.31  1.0
  Au  Au1  1  0.34  0.87  0.17  1.0

data_AlTc2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   3.74
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   91.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTc2Au
_chemical_formula_sum   'Al1 Tc2 Au1'
_cell_volume   61.7
_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
  Al  Al0  1  0.81  0.0  0.86  1.0
  Tc  Tc1  1  0.04  0.0  0.21  1.0
  Tc  Tc2  1  0.38  0.87  0.31  1.0
  Au  Au3  1  0.34  0.87  0.17  1.0

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