data_Mg3Ru2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.28
_cell_length_b   11.28
_cell_length_c   11.28
_cell_angle_alpha   14.91
_cell_angle_beta   14.91
_cell_angle_gamma   14.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ru2
_chemical_formula_sum   'Mg3 Ru2'
_cell_volume   82.79
_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
  Mg  Mg1  1  0.0  0.0  0.91  1.0
  Mg  Mg2  1  0.0  0.0  0.56  1.0
  Ru  Ru3  1  0.0  0.0  0.16  1.0
  Ru  Ru4  1  0.0  0.0  0.3  1.0

data_Mg3Ru2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.07
_cell_length_b   2.93
_cell_length_c   11.28
_cell_angle_alpha   90.0
_cell_angle_beta   98.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg3Ru2
_chemical_formula_sum   'Mg6 Ru4'
_cell_volume   165.57
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Mg  Mg1  2  0.0  0.0  0.09  1.0
  Mg  Mg2  2  0.0  0.0  0.44  1.0
  Ru  Ru3  2  0.0  0.0  0.7  1.0
  Ru  Ru4  2  0.0  0.0  0.84  1.0

Mg Mg Mg Ru Ru
Mg Mg Mg Ru Ru 0 1 o o - 0 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 4 o o o 3 4 o o o 