data_TcGe2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcGe2Au
_chemical_formula_sum   'Tc1 Ge2 Au1'
_cell_volume   71.72
_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  0.9  1.0
  Ge  Ge1  1  0.0  0.0  0.22  1.0
  Ge  Ge2  1  0.66  0.0  0.9  1.0
  Au  Au0  1  0.66  0.0  0.58  1.0

data_TcGe2Au
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcGe2Au
_chemical_formula_sum   'Tc1 Ge2 Au1'
_cell_volume   71.72
_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  0.9  1.0
  Ge  Ge1  1  0.0  0.0  0.22  1.0
  Ge  Ge2  1  0.66  0.0  0.9  1.0
  Au  Au3  1  0.66  0.0  0.58  1.0

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