data_[Nb3Mo1Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.9634]
_cell_length_b [3.4474]
_cell_length_c [13.7257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.7479]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Nb3MoSe8]
_chemical_formula_sum '[Nb3 Mo1 Se8]'
_cell_volume [278.8932]
_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  0.1656  0.5000  0.4981  1.0
  Nb  Nb1  1  0.6673  0.0000  0.4983  1.0
  Nb  Nb2  1  0.6718  0.5000  0.9992  1.0
  Mo  Mo3  1  0.1614  0.0000  0.9993  1.0
  Se  Se4  1  0.2866  0.5000  0.8789  1.0
  Se  Se5  1  0.2904  0.0000  0.3736  1.0
  Se  Se6  1  0.3692  0.5000  0.1199  1.0
  Se  Se7  1  0.3758  0.0000  0.6232  1.0
  Se  Se8  1  0.7898  0.5000  0.3731  1.0
  Se  Se9  1  0.7949  0.0000  0.8756  1.0
  Se  Se10  1  0.8759  0.5000  0.6236  1.0
  Se  Se11  1  0.8798  0.0000  0.1232  1.0
]