data_[Sc1Nb1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.2381]
_cell_length_b [3.6295]
_cell_length_c [18.4090]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ScNbSe4]
_chemical_formula_sum '[Sc1 Nb1 Se4]'
_cell_volume [416.7933]
_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
[
  Sc  Sc0  1  0.2853  0.5000  0.4956  1
  Nb  Nb1  1  0.7966  0.0000  0.5035  1
  Se  Se2  1  0.1059  0.0000  0.5919  1
  Se  Se3  1  0.1069  0.0000  0.4068  1
  Se  Se4  1  0.6252  0.5000  0.5905  1
  Se  Se5  1  0.6430  0.5000  0.4117  1
]