data_[Nb2V1Fe1Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [10.0015]
_cell_length_b [3.4972]
_cell_length_c [10.0525]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.1005]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nb2VFeSe10]
_chemical_formula_sum '[Nb2 V1 Fe1 Se10]'
_cell_volume [328.0343]
_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  0.3689  0.5000  0.2947  1.0
  Nb  Nb1  1  0.6271  0.0000  0.7059  1.0
  V  V2  1  0.9137  0.5000  0.5405  1.0
  Fe  Fe3  1  0.0997  0.0000  0.4580  1.0
  Se  Se4  1  0.0912  0.5000  0.2831  1.0
  Se  Se5  1  0.1637  0.5000  0.6354  1.0
  Se  Se6  1  0.2439  0.0000  0.0851  1.0
  Se  Se7  1  0.3558  0.0000  0.4888  1.0
  Se  Se8  1  0.4935  0.5000  0.8205  1.0
  Se  Se9  1  0.5000  0.0000  0.1788  1.0
  Se  Se10  1  0.6374  0.5000  0.5097  1.0
  Se  Se11  1  0.7498  0.5000  0.9168  1.0
  Se  Se12  1  0.8466  0.0000  0.3541  1.0
  Se  Se13  1  0.9087  0.0000  0.7286  1.0
]