data_BaGaOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   6.4
_cell_angle_alpha   102.33
_cell_angle_beta   102.33
_cell_angle_gamma   35.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaOs2
_chemical_formula_sum   'Ba1 Ga1 Os2'
_cell_volume   89.45
_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  1.0  0.0  0.12  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.44  0.0  0.37  1.0
  Os  Os3  1  0.55  0.0  0.87  1.0

data_BaGaOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.95
_cell_length_c   6.4
_cell_angle_alpha   102.33
_cell_angle_beta   90.0
_cell_angle_gamma   107.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaOs2
_chemical_formula_sum   'Ba1 Ga1 Os2'
_cell_volume   89.45
_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  0.88  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.0  0.45  0.13  1.0
  Os  Os3  1  0.0  0.56  0.63  1.0

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