data_AlB2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   2.98
_cell_angle_alpha   103.94
_cell_angle_beta   103.94
_cell_angle_gamma   112.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB2Os
_chemical_formula_sum   'Al1 B2 Os1'
_cell_volume   47.01
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  B  B1  1  0.21  0.81  0.0  1.0
  B  B2  1  0.21  0.19  0.0  1.0
  Os  Os3  1  0.42  0.0  0.0  1.0

data_AlB2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.36
_cell_length_c   4.36
_cell_angle_alpha   112.58
_cell_angle_beta   103.94
_cell_angle_gamma   103.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlB2Os
_chemical_formula_sum   'Al1 B2 Os1'
_cell_volume   47.01
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  B  B1  1  -0.0  0.21  0.81  1.0
  B  B2  1  -0.0  0.21  0.19  1.0
  Os  Os3  1  -0.0  0.42  0.0  1.0

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