data_Ba2Nb2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.29
_cell_length_b   11.29
_cell_length_c   11.29
_cell_angle_alpha   161.35
_cell_angle_beta   161.35
_cell_angle_gamma   26.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Nb2Os
_chemical_formula_sum   'Ba2 Nb2 Os1'
_cell_volume   147.21
_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  0.92  1.0
  Ba  Ba1  1  0.0  0.0  0.06  1.0
  Nb  Nb2  1  0.0  0.83  0.5  1.0
  Nb  Nb3  1  0.83  0.0  0.5  1.0
  Os  Os4  1  0.0  0.0  0.0  1.0

data_Ba2Nb2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   11.29
_cell_angle_alpha   90.0
_cell_angle_beta   103.25
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2Nb2Os
_chemical_formula_sum   'Ba4 Nb4 Os2'
_cell_volume   294.42
_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
  Ba  Ba0  2  0.0  0.0  0.08  1.0
  Ba  Ba1  2  0.0  0.0  0.94  1.0
  Nb  Nb2  4  0.41  0.59  0.33  1.0
  Os  Os3  2  0.0  0.0  0.0  1.0

Ba Ba Nb Nb Os
Ba Ba Nb Nb Os 0 4 o o + 1 4 o o o 2 3 - + o 