data_[Nb10Se11]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4938]
_cell_length_b [9.3080]
_cell_length_c [19.9218]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [108.0402]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Nb10Se11]
_chemical_formula_sum '[Nb10 Se11]'
_cell_volume [1321.2812]
_cell_formula_units_Z [1]
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  1  0.0443  0.3229  0.4729  1
  Nb  Nb1  1  0.0859  0.0483  0.5568  1
  Nb  Nb2  1  0.1129  0.5593  0.5646  1
  Nb  Nb3  1  0.1977  0.0822  0.4365  1
  Nb  Nb4  1  0.3483  0.8613  0.5313  1
  Nb  Nb5  1  0.3784  0.3643  0.5540  1
  Nb  Nb6  1  0.5110  0.6406  0.4858  1
  Nb  Nb7  1  0.5727  0.1792  0.4798  1
  Nb  Nb8  1  0.8196  0.0043  0.4150  1
  Nb  Nb9  1  0.9363  0.7692  0.4844  1
  Se  Se10  1  0.0398  0.2906  0.6102  1
  Se  Se11  1  0.0511  0.7916  0.6160  1
  Se  Se12  1  0.1692  0.6272  0.4376  1
  Se  Se13  1  0.3901  0.3693  0.4200  1
  Se  Se14  1  0.4377  0.9537  0.3976  1
  Se  Se15  1  0.4441  0.6341  0.6184  1
  Se  Se16  1  0.4444  0.1191  0.6066  1
  Se  Se17  1  0.7183  0.9288  0.5357  1
  Se  Se18  1  0.7338  0.7244  0.3755  1
  Se  Se19  1  0.7497  0.4666  0.5301  1
  Se  Se20  1  0.8147  0.2630  0.3713  1
]