data_BaNb2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   150.03
_cell_angle_beta   132.96
_cell_angle_gamma   56.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Os
_chemical_formula_sum   'Ba1 Nb2 Os1'
_cell_volume   89.38
_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  0.97  1.0
  Nb  Nb1  1  0.62  0.0  0.05  1.0
  Nb  Nb2  1  0.0  0.0  0.34  1.0
  Os  Os3  1  0.62  0.0  0.18  1.0

data_BaNb2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.0
_cell_length_c   6.27
_cell_angle_alpha   113.52
_cell_angle_beta   104.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNb2Os
_chemical_formula_sum   'Ba1 Nb2 Os1'
_cell_volume   89.38
_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  0.03  0.03  0.03  1.0
  Nb  Nb1  1  0.57  0.95  0.57  1.0
  Nb  Nb2  1  0.66  0.66  0.66  1.0
  Os  Os3  1  0.44  0.82  0.44  1.0

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