data_[Nb4Os2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.5639]
_cell_length_b [4.5639]
_cell_length_c [5.5987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Nb2Os]
_chemical_formula_sum '[Nb4 Os2]'
_cell_volume [100.9929]
_cell_formula_units_Z [2]
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
[
  Nb  Nb0  2  0.3333  0.6667  0.3325  1.0
  Nb  Nb1  1  0.0000  0.0000  0.0000  1.0
  Nb  Nb2  1  0.0000  0.0000  0.5000  1.0
  Os  Os3  2  0.3333  0.6667  0.8344  1.0
]