data_1008693
_chemical_name_systematic          'Lithium rhenium sulfide (4/6/11)'
_chemical_formula_structural       'Li4 Re6 S11'
_chemical_formula_sum              'Li4 Re6 S11'
_publ_section_title
;
Darstellung und Kristallstruktur von Li4 Re6 S11
;
loop_
_publ_author_name
  'Bronger, W'
  'Miessen, H J'
  'Muller, P'
  'Neugroschel, R'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_coden_ASTM                JCOMAH
_journal_volume                    105
_journal_year                      1985
_journal_page_first                303
_journal_page_last                 310
_cell_length_a                     9.571(3)
_cell_length_b                     14.006(4)
_cell_length_c                     11.678(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1565.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P c c n'
_symmetry_Int_Tables_number        56
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,1/2-y,z'
  '1/2+x,-y,1/2-z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,y,1/2+z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Re3+   3.000
  S2-   -2.000
  Li1+   1.000
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
  Re1   Re3+   8 e 0.1056(2) 0.1078(1) 0.9756(1) 1.  0 d
  Re2   Re3+   8 e 0.1470(1) 0.9463(1) 0.0824(1) 1.  0 d
  Re3   Re3+   8 e 0.9296(2) 0.0516(1) 0.1339(1) 1.  0 d
  S1    S2-    8 e 0.166(1) 0.0987(6) 0.1747(8) 1.  0 d
  S2    S2-    8 e 0.0240(1) 0.1016(7) 0.7789(7) 1.  0 d
  S3    S2-    8 e 0.8970(1) 0.1978(6) 0.0241(9) 1.  0 d
  S4    S2-    8 e 0.2980(1) 0.9998(7) 0.9308(8) 1.  0 d
  S5    S2-    8 e 0.8440(1) 0.1248(7) 0.3130(7) 1.  0 d
  S6    S2-    4 c 0.25 0.25 0.9255(15) 1.  0 d
  Li1   Li1+   8 e 0.5 0.75 0.62 1.  0 d
  Li2   Li1+   8 e 0.82 0.16 0.62 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
  Re1   0.0128(5) -0.0003(6) 0.0001(5) 0.0060(4) -0.0004(6) 0.0023(4)
  Re2   0.0115(5) 0.0005(5) -0.0004(5) 0.0064(4) 0.0003(6) 0.0010(4)
  Re3   0.0135(5) 0.0009(6) 0.0006(5) 0.0067(5) -0.0006(5) 0.0016(4)
  S1    0.015(4) 0.001(3) -0.002(3) 0.006(3) 0.001(3) 0.010(3)
  S2    0.020(4) -0.004(4) -0.004(3) 0.012(4) 0.004(3) 0.001(3)
  S3    0.021(4) 0.002(4) 0.003(3) 0.011(3) -0.002(4) 0.009(3)
  S4    0.018(4) 0.002(4) 0.003(3) 0.010(3) -0.001(4) 0.008(3)
  S5    0.018(4) -0.001(3) 0.001(3) 0.012(4) -0.004(3) 0.002(3)
  S6    0.027 -0.008(6) 0. 0.011(5) 0. 0.021(7)
_refine_ls_R_factor_all            0.05