data_[Ti16Nb16Os16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.5788]
_cell_length_b [8.7643]
_cell_length_c [12.2479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [TiNbOs]
_chemical_formula_sum '[Ti16 Nb16 Os16]'
_cell_volume [920.8817]
_cell_formula_units_Z [16]
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  16  0.0000  0.0000  0.3773  1
  Nb  Nb1  16  0.0000  0.0000  0.1280  1
  Os  Os2  16  0.0013  0.2500  0.2500  1
]