data_MgRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   4.44
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRu3
_chemical_formula_sum   'Mg2 Ru6'
_cell_volume   116.05
_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
  Mg  Mg0  1  0.75  0.59  0.33  1.0
  Mg  Mg1  1  0.0  0.17  0.11  1.0
  Ru  Ru2  1  0.35  0.95  0.33  1.0
  Ru  Ru3  1  0.65  0.95  0.33  1.0
  Ru  Ru4  1  0.0  0.61  0.33  1.0
  Ru  Ru5  1  0.39  0.8  0.11  1.0
  Ru  Ru6  1  0.1  0.8  0.11  1.0
  Ru  Ru7  1  0.75  0.15  0.11  1.0

data_MgRu3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.44
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgRu3
_chemical_formula_sum   'Mg2 Ru6'
_cell_volume   116.05
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.11  0.37  0.21  1.0
  Ru  Ru1  2  0.11  0.27  0.57  1.0
  Ru  Ru2  2  0.11  0.63  0.23  1.0
  Ru  Ru3  2  0.11  0.98  0.57  1.0

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