data_[Nb6As4Se6]
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 [Cmm2]
_cell_length_a [4.5789]
_cell_length_b [11.8351]
_cell_length_c [18.3971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [35]
_chemical_formula_structural [Nb3As2Se3]
_chemical_formula_sum '[Nb6 As4 Se6]'
_cell_volume [996.9674]
_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  0.0000  0.3405  0.4737  1
  Nb  Nb1  2  0.0000  0.0000  0.5122  1
  As  As2  4  0.0000  0.2015  0.5828  1
  Se  Se3  4  0.0000  0.1388  0.3982  1
  Se  Se4  2  0.0000  0.5000  0.5784  1
]