data_[Nb2Ag2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.2225]
_cell_length_b [19.4590]
_cell_length_c [11.2089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [NbAgSe3]
_chemical_formula_sum '[Nb2 Ag2 Se6]'
_cell_volume [702.8746]
_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  2  0.0000  0.5487  0.8625  1
  Ag  Ag1  2  0.0000  0.5341  0.5788  1
  Se  Se2  2  0.0000  0.3854  0.2164  1
  Se  Se3  2  0.0000  0.4008  0.5233  1
  Se  Se4  2  0.0000  0.5560  0.3421  1
]