data_TiNb2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   145.65
_cell_angle_beta   131.56
_cell_angle_gamma   60.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Os
_chemical_formula_sum   'Ti1 Nb2 Os1'
_cell_volume   65.95
_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  0.6  0.0  0.4  1.0
  Nb  Nb1  1  0.0  0.22  0.26  1.0
  Os  Os2  1  0.0  0.0  0.66  1.0

data_TiNb2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.43
_cell_length_c   5.4
_cell_angle_alpha   114.22
_cell_angle_beta   107.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2Os
_chemical_formula_sum   'Ti1 Nb2 Os1'
_cell_volume   65.95
_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  0.19  0.6  0.19  1.0
  Nb  Nb2  1  0.74  0.96  0.96  1.0
  Os  Os3  1  0.34  0.34  0.34  1.0

Ti Nb Nb Os