data_SbRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32
_cell_length_b   3.16
_cell_length_c   6.91
_cell_angle_alpha   90.0
_cell_angle_beta   91.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbRu2Se
_chemical_formula_sum   'Sb1 Ru2 Se1'
_cell_volume   72.46
_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
  Sb  Sb2  1  0.55  0.0  0.45  1.0
  Ru  Ru0  1  0.23  0.58  0.99  1.0
  Ru  Ru1  1  0.87  0.58  0.92  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_SbRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.32
_cell_length_c   6.91
_cell_angle_alpha   91.83
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbRu2Se
_chemical_formula_sum   'Sb1 Ru2 Se1'
_cell_volume   72.46
_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
  Sb  Sb0  1  0.0  0.45  0.55  1.0
  Ru  Ru1  1  0.42  0.13  0.08  1.0
  Ru  Ru2  1  0.42  0.77  0.01  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sb Ru Ru Se
Sb Ru Ru Se 0 1 o - - 0 1 o - o 0 1 o o - 0 3 o o o 0 3 + o o 0 3 + o + 0 0 + o o 0 0 o + o 0 2 o - - 0 2 o - o 0 2 o o o 1 2 - o o 1 3 o + + 2 3 + + + 