data_BaAl2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   124.3
_cell_angle_beta   124.3
_cell_angle_gamma   82.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAl2Os
_chemical_formula_sum   'Ba1 Al2 Os1'
_cell_volume   82.33
_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
  Al  Al0  1  0.0  0.34  0.88  1.0
  Al  Al1  1  0.34  0.0  0.88  1.0
  Os  Os3  1  0.0  0.0  0.76  1.0

data_BaAl2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.62
_cell_length_b   6.62
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   131.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaAl2Os
_chemical_formula_sum   'Ba2 Al4 Os2'
_cell_volume   164.67
_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  0.0  1.0
  Al  Al1  4  0.29  0.17  0.46  1.0
  Os  Os2  2  0.24  0.0  0.24  1.0

Ba Al Al Os
Ba Al Al Os 0 3 o o - 1 3 o o o 2 3 o o o 