data_[Ag2P2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4344]
_cell_length_b [5.7277]
_cell_length_c [6.6834]
_cell_angle_alpha [107.4144]
_cell_angle_beta [112.7629]
_cell_angle_gamma [92.3410]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgPSe2]
_chemical_formula_sum '[Ag2 P2 Se4]'
_cell_volume [180.1127]
_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  0.1277  0.3994  0.7511  1.0
  P  P1  2  0.3681  0.0469  0.2035  1.0
  Se  Se2  2  0.1854  0.8996  0.7832  1.0
  Se  Se3  2  0.3783  0.6820  0.2733  1.0
]