data_TiNb2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   2.89
_cell_angle_alpha   100.08
_cell_angle_beta   100.08
_cell_angle_gamma   117.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Os
_chemical_formula_sum   'Ti1 Nb2 Os1'
_cell_volume   65.64
_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
  Nb  Nb0  1  0.86  0.23  0.36  1.0
  Nb  Nb1  1  0.86  0.77  0.36  1.0
  Os  Os2  1  0.7  0.0  0.0  1.0

data_TiNb2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.2
_cell_length_c   5.22
_cell_angle_alpha   116.19
_cell_angle_beta   100.08
_cell_angle_gamma   101.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Os
_chemical_formula_sum   'Ti1 Nb2 Os1'
_cell_volume   65.64
_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
  Nb  Nb1  1  0.13  0.77  0.63  1.0
  Nb  Nb2  1  0.59  0.23  0.1  1.0
  Os  Os3  1  0.0  0.0  0.7  1.0

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