data_TcAg2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   5.8
_cell_angle_alpha   152.41
_cell_angle_beta   129.13
_cell_angle_gamma   58.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcAg2Au
_chemical_formula_sum   'Tc1 Ag2 Au1'
_cell_volume   69.45
_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  0.0  1.0
  Ag  Ag0  1  0.0  0.49  0.55  1.0
  Ag  Ag1  1  0.38  0.0  0.5  1.0
  Au  Au2  1  0.0  0.0  0.05  1.0

data_TcAg2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.98
_cell_length_c   5.8
_cell_angle_alpha   115.43
_cell_angle_beta   103.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcAg2Au
_chemical_formula_sum   'Tc1 Ag2 Au1'
_cell_volume   69.45
_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  Tc0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.0  0.5  0.11  1.0
  Ag  Ag2  1  0.51  0.06  0.06  1.0
  Au  Au3  1  0.0  0.05  0.05  1.0

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