data_NbAg2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   2.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAg2Se
_chemical_formula_sum   'Nb1 Ag2 Se1'
_cell_volume   74.55
_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  Nb2  1  0.67  0.0  0.0  1.0
  Ag  Ag0  1  0.33  0.48  0.41  1.0
  Ag  Ag1  1  0.33  0.52  0.41  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_NbAg2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   5.33
_cell_length_c   5.63
_cell_angle_alpha   118.25
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAg2Se
_chemical_formula_sum   'Nb1 Ag2 Se1'
_cell_volume   74.55
_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  0.0  0.0  0.67  1.0
  Ag  Ag1  1  0.41  0.48  0.82  1.0
  Ag  Ag2  1  0.41  0.52  0.85  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Nb Ag Ag Se
Nb Ag Ag Se 0 3 + o o 1 2 o o o 