data_[Nb3Fe1Se10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [9.9776]
_cell_length_b [3.5379]
_cell_length_c [10.1797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6503]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nb3FeSe10]
_chemical_formula_sum '[Nb3 Fe1 Se10]'
_cell_volume [333.9876]
_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  0.2932  0.0000  0.3739  1.0
  Nb  Nb1  1  0.4611  0.5000  0.0831  1.0
  Nb  Nb2  1  0.7055  0.5000  0.6348  1.0
  Fe  Fe3  1  0.5404  0.0000  0.8969  1.0
  Se  Se4  1  0.0811  0.5000  0.2523  1.0
  Se  Se5  1  0.1781  0.5000  0.5026  1.0
  Se  Se6  1  0.2639  0.0000  0.0939  1.0
  Se  Se7  1  0.3602  0.5000  0.8253  1.0
  Se  Se8  1  0.4910  0.5000  0.3691  1.0
  Se  Se9  1  0.5114  0.0000  0.6447  1.0
  Se  Se10  1  0.6612  0.0000  0.1513  1.0
  Se  Se11  1  0.7152  0.5000  0.9060  1.0
  Se  Se12  1  0.8213  0.0000  0.5080  1.0
  Se  Se13  1  0.9166  0.0000  0.7581  1.0
]