data_BaSi2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   4.19
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   97.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi2Os
_chemical_formula_sum   'Ba1 Si2 Os1'
_cell_volume   87.76
_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  0.0  1.0
  Si  Si2  1  0.58  0.09  0.31  1.0
  Si  Si3  1  0.76  0.09  0.18  1.0
  Os  Os1  1  0.17  0.0  0.25  1.0

data_BaSi2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.19
_cell_length_c   6.55
_cell_angle_alpha   90.0
_cell_angle_beta   97.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi2Os
_chemical_formula_sum   'Ba1 Si2 Os1'
_cell_volume   87.76
_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  0.0  1.0
  Si  Si1  1  0.58  0.09  0.31  1.0
  Si  Si2  1  0.76  0.09  0.18  1.0
  Os  Os3  1  0.17  0.0  0.25  1.0

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