data_Ba2NiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   4.38
_cell_angle_alpha   90.58
_cell_angle_beta   90.58
_cell_angle_gamma   48.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiOs
_chemical_formula_sum   'Ba2 Ni1 Os1'
_cell_volume   120.22
_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  0.22  0.0  0.57  1.0
  Ba  Ba1  1  0.04  0.0  0.7  1.0
  Ni  Ni2  1  0.54  0.0  0.75  1.0
  Os  Os3  1  0.77  0.0  0.55  1.0

data_Ba2NiOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.95
_cell_length_c   6.07
_cell_angle_alpha   114.06
_cell_angle_beta   90.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiOs
_chemical_formula_sum   'Ba2 Ni1 Os1'
_cell_volume   120.22
_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  0.3  0.0  0.96  1.0
  Ba  Ba1  1  0.43  0.0  0.78  1.0
  Ni  Ni2  1  0.25  0.0  0.46  1.0
  Os  Os3  1  0.45  0.0  0.23  1.0

Ba Ba Ni Os