data_MnRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   153.89
_cell_angle_beta   153.89
_cell_angle_gamma   37.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRu2
_chemical_formula_sum   'Mn1 Ru2'
_cell_volume   39.51
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.39  1.0
  Ru  Ru2  1  0.0  0.0  0.77  1.0

data_MnRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   108.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnRu2
_chemical_formula_sum   'Mn2 Ru4'
_cell_volume   79.02
_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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  2  0.27  0.5  0.77  1.0
  Ru  Ru2  2  0.39  0.0  0.39  1.0

Mn Ru Ru
Mn Ru Ru 0 2 o o - 0 1 o o o 1 1 + o + 1 1 o + + 1 2 o o o 