data_[Ag2P2S8]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3269]
_cell_length_b [7.3626]
_cell_length_c [8.5138]
_cell_angle_alpha [81.9622]
_cell_angle_beta [84.4996]
_cell_angle_gamma [78.5517]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AgPS4]
_chemical_formula_sum '[Ag2 P2 S8]'
_cell_volume [383.9354]
_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  1  0.0000  0.0000  0.0000  1.0
  Ag  Ag1  1  0.5000  0.5000  0.5000  1.0
  P  P2  2  0.2601  0.7465  0.7555  1.0
  S  S3  2  0.0558  0.9998  0.7178  1.0
  S  S4  2  0.1666  0.5353  0.6622  1.0
  S  S5  2  0.2545  0.7114  0.9985  1.0
  S  S6  2  0.4381  0.2596  0.3561  1.0
]