data_MgCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Ru
_chemical_formula_sum   'Mg1 Cu2 Ru1'
_cell_volume   53.91
_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  Mg2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.94  0.0  0.99  1.0
  Cu  Cu1  1  0.94  0.0  0.73  1.0
  Ru  Ru3  1  0.0  0.0  0.36  1.0

data_MgCu2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   2.84
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Ru
_chemical_formula_sum   'Mg1 Cu2 Ru1'
_cell_volume   53.91
_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
  Cu  Cu1  1  0.94  0.0  0.73  1.0
  Cu  Cu2  1  0.94  0.0  0.99  1.0
  Ru  Ru3  1  0.0  0.0  0.36  1.0

Mg Cu Cu Ru
Mg Cu Cu Ru 0 1 - o - 0 2 - o - 0 3 o o o 1 2 o o o 1 3 + o + 2 3 + o o 3 3 o + o 3 3 + o o 
MgRuCu2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a single-bond geometry to one Ru(1), one Cu(1), and one Cu(2) atom. The Mg(1)-Ru(1) bond length is 2.43 Å. The Mg(1)-Cu(1) bond length is 0.19 Å. The Mg(1)-Cu(2) bond length is 1.82 Å. Ru(1) is bonded in a distorted linear geometry to one Mg(1) and one Cu(2) atom. The Ru(1)-Cu(2) bond length is 2.49 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a single-bond geometry to one Mg(1) and one Cu(2) atom. The Cu(1)-Cu(2) bond length is 1.76 Å. In the second Cu site, Cu(2) is bonded in a 7-coordinate geometry to one Mg(1), one Ru(1), one Cu(1), and four equivalent Cu(2) atoms. All Cu(2)-Cu(2) bond lengths are 2.84 Å.