data_TcPtAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.42
_cell_length_b   6.42
_cell_length_c   6.42
_cell_angle_alpha   154.83
_cell_angle_beta   154.83
_cell_angle_gamma   35.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPtAu
_chemical_formula_sum   'Tc1 Pt1 Au1'
_cell_volume   47.89
_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  Tc2  1  0.0  0.0  0.24  1.0
  Pt  Pt1  1  0.0  0.0  0.94  1.0
  Au  Au0  1  0.0  0.0  0.04  1.0

data_TcPtAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   6.42
_cell_angle_alpha   90.0
_cell_angle_beta   107.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcPtAu
_chemical_formula_sum   'Tc2 Pt2 Au2'
_cell_volume   95.77
_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  0.24  0.0  0.24  1.0
  Pt  Pt1  2  0.44  0.5  0.94  1.0
  Au  Au2  2  0.04  0.0  0.04  1.0

Tc Pt Au
Tc Pt Au 0 2 o o o 1 2 o o + 