data_BRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.63
_cell_length_b   7.63
_cell_length_c   7.63
_cell_angle_alpha   22.06
_cell_angle_beta   22.06
_cell_angle_gamma   22.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BRu2Se
_chemical_formula_sum   'B1 Ru2 Se1'
_cell_volume   54.82
_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  0.48  1.0
  Ru  Ru1  1  0.0  0.0  0.37  1.0
  Ru  Ru2  1  0.0  0.0  0.49  1.0
  Se  Se3  1  0.0  0.0  0.12  1.0

data_BRu2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   2.92
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   102.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BRu2Se
_chemical_formula_sum   'B2 Ru4 Se2'
_cell_volume   109.65
_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  0.52  1.0
  Ru  Ru1  2  0.0  0.0  0.51  1.0
  Ru  Ru2  2  0.0  0.0  0.63  1.0
  Se  Se3  2  0.0  0.0  0.88  1.0

B Ru Ru Se
B Ru Ru Se 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 