data_NaAgSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   6.57
_cell_angle_alpha   119.55
_cell_angle_beta   119.55
_cell_angle_gamma   48.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAgSe2
_chemical_formula_sum   'Na1 Ag1 Se2'
_cell_volume   97.97
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.67  0.0  0.76  1.0
  Se  Se2  1  0.38  0.0  0.34  1.0
  Se  Se3  1  0.96  0.0  0.19  1.0

data_NaAgSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   4.87
_cell_length_c   5.95
_cell_angle_alpha   74.08
_cell_angle_beta   70.42
_cell_angle_gamma   65.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaAgSe2
_chemical_formula_sum   'Na1 Ag1 Se2'
_cell_volume   97.97
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ag  Ag1  1  0.0  0.91  0.76  1.0
  Se  Se2  1  0.0  0.04  0.34  1.0
  Se  Se3  1  0.0  0.77  0.19  1.0

Na Ag Se Se
Na Ag Se Se 0 1 - o - 0 3 - o o 0 2 o o o 2 3 - o o 