data_1004144
_chemical_name_systematic
;
Caesium tetrahydroxopentaoxoborate trihydrate
;
_chemical_formula_structural       'Cs2 (B4 O5 (O H)4) (H2 O)3'
_chemical_formula_sum              'H10 B4 Cs2 O12'
_publ_section_title
;
Crystal structure and thermal behavior of Cs2 (B4 O5 (O H)4)3 H2 O
;
loop_
_publ_author_name
  'Touboul, M'
  'Penin, N'
  'Nowogrocki, G'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    143
_journal_year                      1999
_journal_page_first                260
_journal_page_last                 265
_cell_length_a                     8.424(2)
_cell_length_b                     11.378(3)
_cell_length_c                     13.160(5)
_cell_angle_alpha                  90
_cell_angle_beta                   92.06(3)
_cell_angle_gamma                  90
_cell_volume                       1260.5
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P 1 21/c 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
  'x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cs1+   1.000
  B3+    3.000
  O2-   -2.000
  H1+    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
  Cs1   Cs1+   4 e 0.26745(3) 0.05555(3) 0.48032(2) 1.  0 d
  Cs2   Cs1+   4 e 0.45359(4) 0.58447(3) 0.35863(3) 1.  0 d
  B1    B3+    4 e -0.1292(5) 0.8796(4) 0.0777(4) 1.  0 d
  B2    B3+    4 e 0.1022(5) 0.6555(4) 0.1972(3) 1.  0 d
  B3    B3+    4 e 0.1048(5) 0.8683(4) 0.1985(3) 1.  0 d
  B4    B3+    4 e -0.1384(5) 0.7691(4) 0.2360(3) 1.  0 d
  O1    O2-    4 e -0.2058(4) 0.9237(3) -0.0085(2) 1.  1 d
  O2    O2-    4 e 0.0273(3) 0.9044(2) 0.0975(2) 1.  0 d
  O3    O2-    4 e -0.2182(3) 0.8138(2) 0.1407(2) 1.  0 d
  O4    O2-    4 e 0.1835(3) 0.5509(2) 0.1929(3) 1.  1 d
  O5    O2-    4 e 0.1882(3) 0.7556(2) 0.1858(2) 1.  0 d
  O6    O2-    4 e -0.2617(3) 0.7490(3) 0.3085(2) 1.  1 d
  O7    O2-    4 e -0.0565(3) 0.6560(2) 0.2148(2) 1.  0 d
  O8    O2-    4 e -0.0205(3) 0.8545(2) 0.2720(2) 1.  0 d
  O9    O2-    4 e 0.2214(3) 0.9553(2) 0.2282(2) 1.  1 d
  O10   O2-    4 e 0.5211(5) 0.3946(4) 0.1540(3) 1.  2 d
  O11   O2-    4 e 0.4659(5) 0.7874(5) 0.0714(3) 1.  2 d
  O12   O2-    4 e 0.9360(6) 0.3256(4) 0.0293(3) 1.  2 d
  H1    H1+    4 e 0.178(6) 1.019(5) 0.237(4) 1.  0 d
  H2    H1+    4 e -0.150(7) 0.950(5) -0.040(5) 1.  0 d
  H3    H1+    4 e -0.219(6) 0.701(5) 0.354(4) 1.  0 d
  H4    H1+    4 e 0.134(7) 0.513(5) 0.201(5) 1.  0 d
  H5    H1+    4 e 0.601(8) 0.375(6) 0.192(5) 1.  0 d
  H6    H1+    4 e 0.442(8) 0.362(6) 0.179(5) 1.  0 d
  H7    H1+    4 e 0.553(8) 0.790(6) 0.119(6) 1.  0 d
  H8    H1+    4 e 0.388(8) 0.773(7) 0.110(6) 1.  0 d
  H9    H1+    4 e 0.847(8) 0.287(6) 0.032(5) 1.  0 d
  H10   H1+    4 e 0.933(8) 0.317(6) 0.092(5) 1.  0 d
_refine_ls_R_factor_all            0.029