data_TiOsCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   3.4
_cell_angle_alpha   108.97
_cell_angle_beta   108.97
_cell_angle_gamma   112.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOsCl2
_chemical_formula_sum   'Ti1 Os1 Cl2'
_cell_volume   66.4
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.84  0.0  0.0  1.0
  Cl  Cl0  1  0.42  0.12  0.0  1.0
  Cl  Cl1  1  0.42  0.88  0.0  1.0

data_TiOsCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.61
_cell_length_c   5.1
_cell_angle_alpha   116.49
_cell_angle_beta   108.97
_cell_angle_gamma   91.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOsCl2
_chemical_formula_sum   'Ti1 Os1 Cl2'
_cell_volume   66.4
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  -0.0  0.0  0.84  1.0
  Cl  Cl2  1  0.12  0.12  0.54  1.0
  Cl  Cl3  1  0.88  0.88  0.3  1.0

Ti Os Cl Cl
Ti Os Cl Cl 0 1 - o o 2 3 o - o 