data_NaB2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   5.21
_cell_angle_alpha   92.62
_cell_angle_beta   92.62
_cell_angle_gamma   51.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaB2Os
_chemical_formula_sum   'Na1 B2 Os1'
_cell_volume   62.39
_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
  Na  Na2  1  0.52  0.0  0.51  1.0
  B  B0  1  0.49  0.0  0.74  1.0
  B  B1  1  0.56  0.0  0.75  1.0
  Os  Os3  1  0.45  0.0  0.01  1.0

data_NaB2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   3.92
_cell_length_c   5.21
_cell_angle_alpha   92.62
_cell_angle_beta   90.0
_cell_angle_gamma   115.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaB2Os
_chemical_formula_sum   'Na1 B2 Os1'
_cell_volume   62.39
_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
  Na  Na0  1  0.0  0.48  0.49  1.0
  B  B1  1  0.0  0.44  0.25  1.0
  B  B2  1  0.0  0.51  0.26  1.0
  Os  Os3  1  0.0  0.55  0.99  1.0

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