data_B2MoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   37.7
_cell_angle_beta   37.7
_cell_angle_gamma   37.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B2MoRu
_chemical_formula_sum   'B2 Mo1 Ru1'
_cell_volume   43.35
_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
  B  B0  1  0.0  0.0  0.65  1.0
  B  B1  1  0.0  0.0  0.42  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.04  1.0

data_B2MoRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.66
_cell_length_b   3.27
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   111.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   B2MoRu
_chemical_formula_sum   'B4 Mo2 Ru2'
_cell_volume   86.7
_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
  B  B0  2  0.0  0.0  0.35  1.0
  B  B1  2  0.0  0.0  0.58  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0
  Ru  Ru3  2  0.0  0.0  0.96  1.0

B B Mo Ru
B B Mo Ru 0 1 o o o 2 3 o o o 