data_[Nb1Ag1Se3]
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 [Pm]
_cell_length_a [6.4964]
_cell_length_b [4.0391]
_cell_length_c [18.6050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NbAgSe3]
_chemical_formula_sum '[Nb1 Ag1 Se3]'
_cell_volume [488.1946]
_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  0.9682  0.5000  0.5211  1
  Ag  Ag1  1  0.6263  0.0000  0.4755  1
  Se  Se2  1  0.3269  0.5000  0.5040  1
  Se  Se3  1  0.8169  0.5000  0.4028  1
  Se  Se4  1  0.8745  0.0000  0.5966  1
]