data_[Ag1As1Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.5327]
_cell_length_b [4.5327]
_cell_length_c [6.2742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [AgAsSe2]
_chemical_formula_sum '[Ag1 As1 Se2]'
_cell_volume [111.6361]
_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
[
  Ag  Ag0  1  0.6667  0.3333  0.3250  1.0
  As  As1  1  0.3333  0.6667  0.8174  1.0
  Se  Se2  1  0.3333  0.6667  0.4393  1.0
  Se  Se3  1  0.6667  0.3333  0.8995  1.0
]