data_TaSnRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   2.94
_cell_angle_alpha   103.29
_cell_angle_beta   103.29
_cell_angle_gamma   111.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSnRu2
_chemical_formula_sum   'Ta1 Sn1 Ru2'
_cell_volume   67.08
_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  Ta3  1  0.93  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.0  0.0  1.0
  Ru  Ru0  1  0.86  0.87  0.34  1.0
  Ru  Ru1  1  0.86  0.13  0.34  1.0

data_TaSnRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   111.12
_cell_angle_beta   103.29
_cell_angle_gamma   103.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSnRu2
_chemical_formula_sum   'Ta1 Sn1 Ru2'
_cell_volume   67.08
_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  Ta0  1  0.0  0.93  0.0  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.34  0.86  0.13  1.0
  Ru  Ru3  1  0.34  0.86  0.87  1.0

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