data_[Nb4Re4Os12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Re  1.9000  1.3500  0.7125
  Os  2.2000  1.3000  0.6730
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.4481]
_cell_length_b [12.7888]
_cell_length_c [5.5144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NbReOs3]
_chemical_formula_sum '[Nb4 Re4 Os12]'
_cell_volume [313.6923]
_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
[
  Nb  Nb0  4  0.0000  0.0026  0.2500  1
  Re  Re1  4  0.0000  0.3762  0.2500  1
  Os  Os2  8  0.0000  0.1941  0.0001  1
  Os  Os3  4  0.0000  0.3747  0.7500  1
]