data_ScTa2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTa2Ru
_chemical_formula_sum   'Sc1 Ta2 Ru1'
_cell_volume   71.51
_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
  Sc  Sc1  1  0.0  0.0  0.18  1.0
  Ta  Ta2  1  0.59  0.59  0.1  1.0
  Ta  Ta3  1  0.0  0.0  0.94  1.0
  Ru  Ru0  1  0.59  0.59  0.43  1.0

data_ScTa2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScTa2Ru
_chemical_formula_sum   'Sc2 Ta4 Ru2'
_cell_volume   143.02
_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
  Sc  Sc0  2  0.0  0.0  0.18  1.0
  Ta  Ta1  2  0.0  0.0  0.94  1.0
  Ta  Ta2  2  0.09  0.5  0.1  1.0
  Ru  Ru3  2  0.09  0.5  0.43  1.0

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