data_MnCu2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   4.48
_cell_angle_alpha   130.53
_cell_angle_beta   130.53
_cell_angle_gamma   72.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2Ru
_chemical_formula_sum   'Mn1 Cu2 Ru1'
_cell_volume   50.69
_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  Mn2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.61  1.0
  Cu  Cu1  1  0.0  0.87  0.8  1.0
  Ru  Ru3  1  0.87  0.0  0.8  1.0

data_MnCu2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   3.75
_cell_length_c   4.48
_cell_angle_alpha   114.74
_cell_angle_beta   114.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2Ru
_chemical_formula_sum   'Mn1 Cu2 Ru1'
_cell_volume   50.69
_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
  Cu  Cu1  1  0.61  0.61  0.61  1.0
  Cu  Cu2  1  0.93  0.8  0.93  1.0
  Ru  Ru3  1  0.8  0.93  0.93  1.0

Mn Cu Cu Ru
Mn Cu Cu Ru 0 3 - o - 0 2 o - - 1 3 - o o 1 2 o - o 2 3 - + o 