data_Mg2CrRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19
_cell_length_b   5.19
_cell_length_c   2.68
_cell_angle_alpha   97.87
_cell_angle_beta   97.87
_cell_angle_gamma   119.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CrRu
_chemical_formula_sum   'Mg2 Cr1 Ru1'
_cell_volume   60.77
_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  0.95  0.24  0.29  1.0
  Mg  Mg2  1  0.95  0.76  0.29  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.63  0.0  0.0  1.0

data_Mg2CrRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   5.19
_cell_length_c   5.19
_cell_angle_alpha   119.2
_cell_angle_beta   97.87
_cell_angle_gamma   97.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CrRu
_chemical_formula_sum   'Mg2 Cr1 Ru1'
_cell_volume   60.77
_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  0.29  0.95  0.24  1.0
  Mg  Mg1  1  0.29  0.95  0.76  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.63  0.0  1.0

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