data_TaRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.35
_cell_length_b   8.35
_cell_length_c   8.35
_cell_angle_alpha   153.07
_cell_angle_beta   153.07
_cell_angle_gamma   38.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaRu3
_chemical_formula_sum   'Ta2 Ru6'
_cell_volume   119.16
_cell_formula_units_Z   2
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  Ta6  1  0.0  0.0  0.99  1.0
  Ta  Ta7  1  0.0  0.0  0.78  1.0
  Ru  Ru0  1  0.0  0.94  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.02  1.0
  Ru  Ru2  1  0.0  0.0  0.75  1.0
  Ru  Ru3  1  0.0  0.94  0.94  1.0
  Ru  Ru4  1  0.94  0.0  0.94  1.0
  Ru  Ru5  1  0.94  0.0  0.0  1.0

data_TaRu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   109.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaRu3
_chemical_formula_sum   'Ta4 Ru12'
_cell_volume   238.33
_cell_formula_units_Z   4
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  0.28  0.5  0.78  1.0
  Ta  Ta1  2  0.49  0.5  0.99  1.0
  Ru  Ru2  4  0.03  0.97  0.06  1.0
  Ru  Ru3  4  0.47  0.47  1.0  1.0
  Ru  Ru4  2  0.02  0.0  0.02  1.0
  Ru  Ru5  2  0.25  0.5  0.75  1.0

Ta Ta Ru Ru Ru Ru Ru Ru
Ta Ta Ru Ru Ru Ru Ru Ru 0 6 - o o 0 5 o - o 0 3 o o + 1 4 o o o 2 3 o + o 2 7 - + o 3 7 - o o 