data_MgRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRu
_chemical_formula_sum   'Mg4 Ru4'
_cell_volume   130.99
_cell_formula_units_Z   4
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  0.88  1.0
  Mg  Mg1  1  0.0  0.0  0.65  1.0
  Mg  Mg2  1  0.24  0.29  0.65  1.0
  Mg  Mg3  1  0.0  0.59  0.88  1.0
  Ru  Ru4  1  0.24  0.29  0.66  1.0
  Ru  Ru5  1  0.0  0.59  0.42  1.0
  Ru  Ru6  1  0.0  0.59  0.87  1.0
  Ru  Ru7  1  0.24  0.29  0.11  1.0

data_MgRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   7.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgRu
_chemical_formula_sum   'Mg4 Ru4'
_cell_volume   130.99
_cell_formula_units_Z   4
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  0.65  1.0
  Mg  Mg1  1  0.0  0.0  0.88  1.0
  Mg  Mg2  1  0.0  0.59  0.88  1.0
  Mg  Mg3  1  0.24  0.29  0.65  1.0
  Ru  Ru4  1  0.0  0.59  0.42  1.0
  Ru  Ru5  1  0.0  0.59  0.87  1.0
  Ru  Ru6  1  0.24  0.29  0.11  1.0
  Ru  Ru7  1  0.24  0.29  0.66  1.0

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