data_TiOsCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   135.14
_cell_angle_beta   135.14
_cell_angle_gamma   65.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOsCl2
_chemical_formula_sum   'Ti1 Os1 Cl2'
_cell_volume   63.84
_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  0.27  1.0
  Os  Os2  1  0.93  0.0  0.13  1.0
  Cl  Cl0  1  0.0  0.93  0.13  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_TiOsCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   5.07
_cell_angle_alpha   112.43
_cell_angle_beta   112.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOsCl2
_chemical_formula_sum   'Ti1 Os1 Cl2'
_cell_volume   63.84
_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  0.27  0.27  0.27  1.0
  Os  Os1  1  0.13  0.2  0.2  1.0
  Cl  Cl2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.2  0.13  0.2  1.0

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