data_TcAg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcAg2Au
_chemical_formula_sum   'Tc1 Ag2 Au1'
_cell_volume   67.35
_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
  Tc  Tc3  1  0.0  0.0  0.61  1.0
  Ag  Ag0  1  0.38  0.38  0.76  1.0
  Ag  Ag1  1  0.0  0.0  0.2  1.0
  Au  Au2  1  0.38  0.38  0.49  1.0

data_TcAg2Au
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   8.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcAg2Au
_chemical_formula_sum   'Tc2 Ag4 Au2'
_cell_volume   134.71
_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
  Tc  Tc0  2  0.0  0.0  0.61  1.0
  Ag  Ag1  2  0.0  0.0  0.2  1.0
  Ag  Ag2  2  0.38  0.0  0.76  1.0
  Au  Au3  2  0.38  0.0  0.49  1.0

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