data_MgCrRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.75
_cell_length_b   3.97
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   103.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrRu2
_chemical_formula_sum   'Mg1 Cr1 Ru2'
_cell_volume   57.17
_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  Mg1  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.74  0.0  0.62  1.0
  Ru  Ru2  1  0.49  0.98  0.42  1.0
  Ru  Ru3  1  0.98  0.98  0.82  1.0

data_MgCrRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   3.97
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   103.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrRu2
_chemical_formula_sum   'Mg1 Cr1 Ru2'
_cell_volume   57.17
_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
  Cr  Cr1  1  0.74  0.0  0.62  1.0
  Ru  Ru2  1  0.49  0.98  0.42  1.0
  Ru  Ru3  1  0.98  0.98  0.82  1.0

Mg Cr Ru Ru
Mg Cr Ru Ru 0 3 - - - 1 2 o - o 1 3 o - o 