data_BaTlOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   6.41
_cell_angle_alpha   112.91
_cell_angle_beta   112.91
_cell_angle_gamma   51.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlOs2
_chemical_formula_sum   'Ba1 Tl1 Os2'
_cell_volume   115.86
_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
  Tl  Tl3  1  0.19  0.0  0.89  1.0
  Os  Os1  1  0.93  0.0  0.63  1.0
  Os  Os2  1  0.45  0.0  0.15  1.0

data_BaTlOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   5.07
_cell_length_c   6.41
_cell_angle_alpha   112.91
_cell_angle_beta   90.0
_cell_angle_gamma   115.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTlOs2
_chemical_formula_sum   'Ba1 Tl1 Os2'
_cell_volume   115.86
_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
  Tl  Tl1  1  0.0  0.81  0.11  1.0
  Os  Os2  1  0.0  0.07  0.37  1.0
  Os  Os3  1  0.0  0.55  0.85  1.0

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