data_[Ag2As2Se2]
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 [P-1]
_cell_length_a [4.9408]
_cell_length_b [5.2166]
_cell_length_c [6.2934]
_cell_angle_alpha [76.7467]
_cell_angle_beta [84.4319]
_cell_angle_gamma [77.2989]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgAsSe]
_chemical_formula_sum '[Ag2 As2 Se2]'
_cell_volume [153.8401]
_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
[
  Ag  Ag0  2  0.3171  0.3474  0.7685  1
  As  As1  2  0.0389  0.2427  0.4646  1
  Se  Se2  2  0.4221  0.2056  0.2010  1
]