data_MgRu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.74
_cell_length_b   2.74
_cell_length_c   11.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRu5
_chemical_formula_sum   'Mg1 Ru5'
_cell_volume   87.46
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.37  0.37  0.11  1.0
  Ru  Ru2  1  0.0  0.0  0.88  1.0
  Ru  Ru3  1  0.37  0.37  0.81  1.0
  Ru  Ru4  1  0.0  0.0  0.73  1.0
  Ru  Ru5  1  0.37  0.37  0.5  1.0

data_MgRu5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   11.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgRu5
_chemical_formula_sum   'Mg2 Ru10'
_cell_volume   174.92
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  2  0.0  0.0  0.73  1.0
  Ru  Ru2  2  0.0  0.0  0.88  1.0
  Ru  Ru3  2  0.37  0.0  0.11  1.0
  Ru  Ru4  2  0.37  0.0  0.5  1.0
  Ru  Ru5  2  0.37  0.0  0.81  1.0

Mg Ru Ru Ru Ru Ru
Mg Ru Ru Ru Ru Ru 0 2 o o - 0 1 o o o 0 1 o - o 0 1 - o o 2 3 o o o 2 4 o o o 3 4 o o o 4 5 o o o 4 5 o - o 4 5 - o o 5 5 + o o 5 5 o + o 