data_1000229
_chemical_name_systematic
;
Silver indium phosphorus sulfide (.5/.5/1/3)
;
_chemical_formula_structural       'Ag.5 In.5 P S3'
_chemical_formula_sum              'Ag.5 In.5 P S3'
_publ_section_title
;
Crystal structure of a new Lamellar compound Ag~.5~ In~.5~ P S~3~
;
loop_
_publ_author_name
  'Ouili, Z'
  'Leblanc, A'
  'Colombet, P'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    66
_journal_year                      1987
_journal_page_first                86
_journal_page_last                 94
_cell_length_a                     6.182(2)
_cell_length_b                     6.182(2)
_cell_length_c                     12.957(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       428.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P -3 1 c'
_symmetry_Int_Tables_number        163
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,1/2+z'
  '-x,y-x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '-y,-x,1/2-z'
  'x,x-y,1/2-z'
  'y-x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ag1+   1.000
  In3+   3.000
  P4+    4.000
  S2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Ag1   Ag1+   2 d 0.6667 0.3333 0.25 1.  0 d
  In1   In3+   2 a 0. 0. 0.25 1.  0 d
  P1    P4+    4 f 0.3333 0.6667 0.1641(1) 1.  0 d
  S1    S2-   12 i 0.3145(1) 0.3428(1) 0.11973(6) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ag1   0.0214(2) 0.0107 0. 0.0214 0. 0.111(1)
  In1   0.0101(1) 0.005 0. 0.0101 0. 0.0238(3)
  P1    0.0087(3) 0.00435 0. 0.0087 0. 0.0146(7)
  S1    0.0188(3) 0.0084(2) 0.0032(3) 0.0119(2) -0.0006(3) 0.0205(3)
_refine_ls_R_factor_all            0.028