data_FeTcAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.99
_cell_angle_alpha   153.16
_cell_angle_beta   153.16
_cell_angle_gamma   38.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeTcAu
_chemical_formula_sum   'Fe1 Tc1 Au1'
_cell_volume   43.83
_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
  Fe  Fe1  1  0.0  0.0  0.61  1.0
  Tc  Tc2  1  0.0  0.0  0.77  1.0
  Au  Au0  1  0.0  0.0  0.26  1.0

data_FeTcAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   5.99
_cell_angle_alpha   90.0
_cell_angle_beta   109.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeTcAu
_chemical_formula_sum   'Fe2 Tc2 Au2'
_cell_volume   87.67
_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
  Fe  Fe0  2  0.11  0.5  0.61  1.0
  Tc  Tc1  2  0.27  0.5  0.77  1.0
  Au  Au2  2  0.26  0.0  0.26  1.0

Fe Tc Au
Fe Tc Au 0 1 o o o 0 2 o o o 