data_Ba2InOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   120.62
_cell_angle_beta   120.62
_cell_angle_gamma   88.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2InOs
_chemical_formula_sum   'Ba2 In1 Os1'
_cell_volume   125.99
_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  0.8  0.01  1.0
  Ba  Ba1  1  0.8  0.0  0.01  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.03  1.0

data_Ba2InOs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.91
_cell_length_b   7.91
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   134.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2InOs
_chemical_formula_sum   'Ba4 In2 Os2'
_cell_volume   251.98
_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  4  0.1  0.1  0.22  1.0
  In  In1  2  0.0  0.0  0.0  1.0
  Os  Os2  2  0.0  0.0  0.03  1.0

Ba Ba In Os
Ba Ba In Os 0 3 o + o 0 2 o + o 1 3 + o o 1 2 + o o 2 3 o o o 