data_1008347
_chemical_name_systematic          'Caesium ytterbium fluoride (1/4/13)'
_chemical_formula_structural       'Cs Yb4 F13'
_chemical_formula_sum              'Cs F13 Yb4'
_publ_section_title
;
Etude par diffraction neutronique de la phase Cs~4-x~ Yb~12~ F~40-x~ (0
<= X <=1): Hypothese Structurale.
;
loop_
_publ_author_name
  'Aleonard, S'
  'Lambert, B'
  'Pannetier, J'
  'Gorius, M F'
  'Roux, M T'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    58
_journal_year                      1985
_journal_page_first                226
_journal_page_last                 232
_cell_length_a                     7.999(5)
_cell_length_b                     7.999(5)
_cell_length_c                     17.096(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       947.3
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Yb3+   3.000
  Cs1+   1.000
  F1-   -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
  Yb1   Yb3+   6 c 0.5116(3) -0.5116(3) 0.0023 1.  0 d
  Yb2   Yb3+   6 c 0.5061(5) -0.5061(5) 0.2528(5) 1.  0 d
  Cs1   Cs1+   2 a 0. 0. 0.3725(28) 0.75  0 d
  Cs2   Cs1+   2 a 0. 0. 0.1308(24) 0.75  0 d
  F1    F1-    6 c 0.4990(19) -0.4990(19) 0.3795(15) 1.  0 d
  F2    F1-    6 c 0.5175(9) -0.5175(9) 0.1246(9) 1.  0 d
  F3    F1-    6 c 0.2168(8) -0.2168(8) 0.0010(12) 1.  0 d
  F4    F1-    6 c 0.1646(7) -0.1646(7) 0.4975(9) 1.  0 d
  F5    F1-    6 c 0.8316(11) -0.8316(11) 0.2449(8) 1.  0 d
  F6    F1-    6 c 0.2161(15) -0.2161(15) 0.2444(10) 1.  0 d
  F7    F1-    2 b 0.3333 0.6667 0.4728(16) 1.  0 d
  F8    F1-    2 b 0.3333 0.6667 0.7828(20) 0.5  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
  Yb1   0.0052(20) 0.0031(24) 0.0010(11) 0.0052(20) -0.0010(11) 0.0097(22)
  Yb2   0.0090(22) 0.0049(26) 0.0002(6) 0.0090(22) -0.0002(6) 0.0036(19)
  Cs1   0.0228(124) 0.0114(62) 0. 0.0228(124) 0. 0.0064(209)
  Cs2   0.0203(121) 0.0102(60) 0. 0.0203(121) 0. 0.0001(261)
  F1    0.0583(55) 0.0400(64) 0.0053(15) 0.0583(55) -0.0053(15) 0.0073(52)
  F2    0.0528(47) 0.0264(53) -0.0034(27) 0.0528(47) 0.0034(27) 0.0050(51)
  F3    0.0062(21) 0.0019(31) -0.0023(16) 0.0062(21) 0.0023(16) 0.0498(47)
  F4    0.0052(18) 0.0041(21) -0.0043(23) 0.0052(18) 0.0043(23) 0.0597(55)
  F5    0.0186(24) 0.0073(33) 0.0021(19) 0.0186(24) -0.0021(19) 0.0294(41)
  F6    0.0335(42) 0.0285(47) 0.0056(22) 0.0335(42) -0.0056(22) 0.0656(82)
  F7    0.001(5) 0.0005(25) 0. 0.001(5) 0. 0.0821(153)
  F8    0.0312(128) 0.0165(64) 0. 0.0312(128) 0. 0.0001(109)
_refine_ls_R_factor_all            0.0593