data_Ti2OsCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2OsCl
_chemical_formula_sum   'Ti2 Os1 Cl1'
_cell_volume   65.02
_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  Ti2  1  0.33  0.0  0.7  1.0
  Ti  Ti3  1  0.0  0.33  0.7  1.0
  Os  Os1  1  0.33  0.33  0.27  1.0
  Cl  Cl0  1  0.0  0.0  0.85  1.0

data_Ti2OsCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2OsCl
_chemical_formula_sum   'Ti4 Os2 Cl2'
_cell_volume   130.05
_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
  Ti  Ti0  4  0.16  0.16  0.7  1.0
  Os  Os1  2  0.33  0.0  0.27  1.0
  Cl  Cl2  2  0.0  0.0  0.85  1.0

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