data_TiOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOs3
_chemical_formula_sum   'Ti4 Os12'
_cell_volume   233.94
_cell_formula_units_Z   4
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  Ti12  1  0.0  0.0  0.0  1.0
  Ti  Ti13  1  0.0  0.0  0.44  1.0
  Ti  Ti14  1  0.0  0.18  0.22  1.0
  Ti  Ti15  1  0.76  0.59  0.66  1.0
  Os  Os0  1  0.62  0.39  0.0  1.0
  Os  Os1  1  0.62  0.39  0.44  1.0
  Os  Os2  1  0.0  0.58  0.66  1.0
  Os  Os3  1  0.61  0.99  0.66  1.0
  Os  Os4  1  0.37  0.79  0.22  1.0
  Os  Os5  1  0.76  0.0  0.0  1.0
  Os  Os6  1  0.76  0.0  0.44  1.0
  Os  Os7  1  0.38  0.39  0.0  1.0
  Os  Os8  1  0.38  0.39  0.44  1.0
  Os  Os9  1  0.39  0.99  0.66  1.0
  Os  Os10  1  0.15  0.79  0.22  1.0
  Os  Os11  1  0.76  0.19  0.22  1.0

data_TiOs3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   8.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiOs3
_chemical_formula_sum   'Ti4 Os12'
_cell_volume   233.94
_cell_formula_units_Z   4
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
  Ti  Ti1  1  0.0  0.0  0.44  1.0
  Ti  Ti2  1  0.0  0.18  0.22  1.0
  Ti  Ti3  1  0.76  0.59  0.66  1.0
  Os  Os4  1  0.0  0.58  0.66  1.0
  Os  Os5  1  0.15  0.79  0.22  1.0
  Os  Os6  1  0.37  0.79  0.22  1.0
  Os  Os7  1  0.38  0.39  -0.0  1.0
  Os  Os8  1  0.38  0.39  0.44  1.0
  Os  Os9  1  0.39  0.99  0.66  1.0
  Os  Os10  1  0.61  0.99  0.66  1.0
  Os  Os11  1  0.62  0.39  -0.0  1.0
  Os  Os12  1  0.62  0.39  0.44  1.0
  Os  Os13  1  0.76  0.0  0.0  1.0
  Os  Os14  1  0.76  0.0  0.44  1.0
  Os  Os15  1  0.76  0.19  0.22  1.0

Ti Ti Ti Ti Os Os Os Os Os Os Os Os Os Os Os Os