data_[Nb2Ru2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.8699]
_cell_length_b [3.4275]
_cell_length_c [18.8145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NbRuSe3]
_chemical_formula_sum '[Nb2 Ru2 Se6]'
_cell_volume [765.4507]
_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  0.2111  0.5000  0.4747  1
  Ru  Ru1  2  0.0411  0.0000  0.5175  1
  Se  Se2  2  0.1181  0.0000  0.3920  1
  Se  Se3  2  0.1207  0.5000  0.5947  1
  Se  Se4  2  0.3670  0.0000  0.5211  1
]