data_MnRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.81
_cell_length_b   10.81
_cell_length_c   10.81
_cell_angle_alpha   165.47
_cell_angle_beta   165.47
_cell_angle_gamma   20.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRu2
_chemical_formula_sum   'Mn2 Ru4'
_cell_volume   79.45
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.37  0.32  1.0
  Ru  Ru2  1  0.37  0.0  0.73  1.0
  Ru  Ru3  1  0.37  0.0  0.9  1.0
  Ru  Ru4  1  0.0  0.0  0.05  1.0
  Ru  Ru5  1  0.0  0.0  0.22  1.0

data_MnRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   2.73
_cell_length_c   10.81
_cell_angle_alpha   97.27
_cell_angle_beta   97.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRu2
_chemical_formula_sum   'Mn2 Ru4'
_cell_volume   79.45
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.95  0.32  0.95  1.0
  Ru  Ru2  1  0.05  0.05  0.05  1.0
  Ru  Ru3  1  0.22  0.22  0.22  1.0
  Ru  Ru4  1  0.73  0.36  0.36  1.0
  Ru  Ru5  1  0.9  0.54  0.54  1.0

Mn Mn Ru Ru Ru Ru
Mn Mn Ru Ru Ru Ru 0 4 o o o 0 1 o o o 2 5 o o o 2 5 + o + 2 3 o o o 4 5 o o o 