data_[Nb6As2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [20.1731]
_cell_length_b [4.3844]
_cell_length_c [14.5437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Nb3AsSe3]
_chemical_formula_sum '[Nb6 As2 Se6]'
_cell_volume [1286.3493]
_cell_formula_units_Z [2]
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  4  0.4353  0.3494  0.5570  1
  Nb  Nb1  2  0.5000  0.1501  0.1484  1
  As  As2  2  0.5000  0.3497  0.7279  1
  Se  Se3  4  0.3718  0.1507  0.1119  1
  Se  Se4  2  0.5000  0.1494  0.9626  1
]