data_TcPtAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   151.36
_cell_angle_beta   128.6
_cell_angle_gamma   59.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPtAu2
_chemical_formula_sum   'Tc1 Pt1 Au2'
_cell_volume   67.83
_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
  Tc  Tc3  1  0.0  0.0  0.26  1.0
  Pt  Pt2  1  0.0  0.46  0.13  1.0
  Au  Au0  1  0.0  0.46  0.83  1.0
  Au  Au1  1  0.0  0.0  0.53  1.0

data_TcPtAu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.92
_cell_length_c   5.67
_cell_angle_alpha   115.7
_cell_angle_beta   104.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcPtAu2
_chemical_formula_sum   'Tc1 Pt1 Au2'
_cell_volume   67.83
_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
  Tc  Tc0  1  0.0  0.26  0.26  1.0
  Pt  Pt1  1  0.54  0.67  0.67  1.0
  Au  Au2  1  0.0  0.53  0.53  1.0
  Au  Au3  1  0.54  0.37  0.37  1.0

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