data_Ta2GeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.1
_cell_length_b   9.1
_cell_length_c   9.1
_cell_angle_alpha   18.52
_cell_angle_beta   18.52
_cell_angle_gamma   18.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2GeRu
_chemical_formula_sum   'Ta2 Ge1 Ru1'
_cell_volume   66.33
_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
  Ta  Ta2  1  0.0  0.0  0.15  1.0
  Ta  Ta3  1  0.0  0.0  0.66  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.41  1.0

data_Ta2GeRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.07
_cell_length_b   2.93
_cell_length_c   9.1
_cell_angle_alpha   90.0
_cell_angle_beta   100.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2GeRu
_chemical_formula_sum   'Ta4 Ge2 Ru2'
_cell_volume   132.65
_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
  Ta  Ta0  2  0.0  0.0  0.34  1.0
  Ta  Ta1  2  0.0  0.0  0.85  1.0
  Ge  Ge2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.59  1.0

Ta Ta Ge Ru
Ta Ta Ge Ru 0 2 o o o 0 3 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o + 3 3 o + - 3 3 + - o 3 3 + o - 