data_BaB2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.82
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   127.52
_cell_angle_beta   106.36
_cell_angle_gamma   96.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Os
_chemical_formula_sum   'Ba1 B2 Os1'
_cell_volume   79.29
_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
  Ba  Ba2  1  0.0  0.0  0.0  1.0
  B  B0  1  0.13  0.0  0.11  1.0
  B  B1  1  0.0  0.89  0.11  1.0
  Os  Os3  1  0.0  0.0  0.22  1.0

data_BaB2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.26
_cell_length_b   4.82
_cell_length_c   4.82
_cell_angle_alpha   73.64
_cell_angle_beta   63.76
_cell_angle_gamma   63.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaB2Os
_chemical_formula_sum   'Ba1 B2 Os1'
_cell_volume   79.29
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.11  -0.0  0.78  1.0
  B  B2  1  0.98  0.13  0.89  1.0
  Os  Os3  1  0.22  -0.0  0.78  1.0

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