data_[Nb4Re4O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8170]
_cell_length_b [2.8541]
_cell_length_c [8.0577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2556]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NbReO]
_chemical_formula_sum '[Nb4 Re4 O4]'
_cell_volume [172.5865]
_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  0.1782  0.5000  0.3209  1
  Re  Re1  4  0.1162  0.0000  0.9278  1
  O  O2  4  0.0297  0.0000  0.6667  1
]