data_B3Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   4.03
_cell_angle_alpha   114.94
_cell_angle_beta   114.94
_cell_angle_gamma   114.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3Os
_chemical_formula_sum   'B3 Os1'
_cell_volume   36.71
_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  0.96  0.92  1.0
  B  B1  1  0.7  0.02  0.92  1.0
  B  B2  1  0.3  0.02  0.92  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0

data_B3Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   4.03
_cell_length_c   4.03
_cell_angle_alpha   114.94
_cell_angle_beta   103.21
_cell_angle_gamma   103.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   B3Os
_chemical_formula_sum   'B3 Os1'
_cell_volume   36.71
_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  0.92  0.22  0.9  1.0
  B  B1  1  0.92  0.62  0.9  1.0
  B  B2  1  0.92  0.92  0.96  1.0
  Os  Os3  1  0.0  0.0  0.0  1.0

B B B Os
B B B Os 0 3 o + + 0 1 - + o 0 2 o + o 1 3 + o + 2 3 o o + 