data_Mg2BRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   29.91
_cell_angle_beta   29.91
_cell_angle_gamma   29.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2BRu
_chemical_formula_sum   'Mg2 B1 Ru1'
_cell_volume   68.64
_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  0.51  1.0
  Mg  Mg2  1  0.0  0.0  0.38  1.0
  B  B0  1  0.0  0.0  0.34  1.0
  Ru  Ru3  1  0.0  0.0  0.9  1.0

data_Mg2BRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.06
_cell_length_b   3.5
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   107.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2BRu
_chemical_formula_sum   'Mg4 B2 Ru2'
_cell_volume   137.28
_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  0.49  1.0
  Mg  Mg1  2  0.0  0.0  0.62  1.0
  B  B2  2  0.0  0.0  0.66  1.0
  Ru  Ru3  2  0.0  0.0  0.1  1.0

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