#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1001008
_chemical_name_systematic          'Tripotassium boro-niobate *'
_chemical_formula_structural       'B2 K3 Nb3 O12'
_chemical_formula_sum              'B2 K3 Nb3 O12'
_publ_section_title
;
Nouvelles structures a tunnels de section pentagonale K~3~ Nb~3~ B~2~
O~12~ et K~3~ Ta~3~ B~2~ O~12~
;
loop_
_publ_author_name
  'Choisnet, J'
  'Groult, D'
  'Raveau, B'
  'Gasperin, M'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_coden_ASTM                ACBCAR
_journal_volume                    33
_journal_year                      1977
_journal_page_first                1841
_journal_page_last                 1845
_cell_length_a                     34.01
_cell_length_b                     34.01
_cell_length_c                     3.966(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       3972.8
_cell_formula_units_Z              16
_exptl_crystal_density_meas        3.85
_symmetry_space_group_name_H-M     'P 3 1 m'
_symmetry_Int_Tables_number        157
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,z'
  '-x,y-x,z'
  'x-y,-y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Nb5+   5.000
  O2-   -2.000
  B3+    3.000
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
  K1    K1+    3 c 0.1489(3) 0. 0.4596(21) 1.  0 d
  K2    K1+    3 c 0.3983(3) 0. 0.4585(20) 1.  0 d
  K3    K1+    3 c 0.6490(3) 0. 0.4493(22) 1.  0 d
  K4    K1+    3 c 0.8996(3) 0. 0.4687(23) 1.  0 d
  K5    K1+    6 d 0.1482(2) 0.2480(2) 0.4583(16) 1.  0 d
  K6    K1+    6 d 0.1492(2) 0.5000(2) 0.4641(17) 1.  0 d
  K7    K1+    6 d 0.1502(2) 0.7523(2) 0.4543(15) 1.  0 d
  K8    K1+    6 d 0.1013(2) 0.3500(2) 0.4523(16) 1.  0 d
  K9    K1+    6 d 0.1003(2) 0.6009(2) 0.4583(16) 1.  0 d
  K10   K1+    6 d 0.3523(2) 0.6007(2) 0.4723(16) 1.  0 d
  Nb1   Nb5+   3 c 0.0617(1) 0. 0. 1.  0 d
  Nb2   Nb5+   3 c 0.3110(1) 0. -0.0738(9) 1.  0 d
  Nb3   Nb5+   3 c 0.5612(1) 0. -0.0664(11) 1.  0 d
  Nb4   Nb5+   3 c 0.8126(1) 0. -0.0140(11) 1.  0 d
  Nb5   Nb5+   6 d 0.0609(1) 0.2498(1) -0.0648(9) 1.  0 d
  Nb6   Nb5+   6 d 0.0611(1) 0.4990(1) -0.0277(9) 1.  0 d
  Nb7   Nb5+   6 d 0.0622(1) 0.7508(1) -0.0733(8) 1.  0 d
  Nb8   Nb5+   6 d 0.1873(1) 0.4381(1) -0.0676(8) 1.  0 d
  Nb9   Nb5+   6 d 0.1888(1) 0.6883(1) -0.0204(10) 1.  0 d
  Nb10  Nb5+   6 d 0.4389(1) 0.6888(1) 0.0071(9) 1.  0 d
  O1    O2-    3 c 0.2053(7) 0. -0.0004(54) 1.  0 d
  O2    O2-    3 c 0.4537(7) 0. -0.0409(58) 1.  0 d
  O3    O2-    3 c 0.7067(7) 0. -0.0904(59) 1.  0 d
  O4    O2-    3 c 0.9546(8) 0. -0.0630(62) 1.  0 d
  O5    O2-    6 d 0.2032(6) 0.2468(6) 0.0021(41) 1.  0 d
  O6    O2-    6 d 0.2056(7) 0.4999(7) -0.0313(50) 1.  0 d
  O7    O2-    6 d 0.2039(6) 0.7501(7) -0.0425(41) 1.  0 d
  O8    O2-    6 d 0.0457(8) 0.2935(8) -0.0372(56) 1.  0 d
  O9    O2-    6 d 0.0461(8) 0.5471(8) -0.0489(55) 1.  0 d
  O10   O2-    6 d 0.2961(6) 0.5458(6) -0.0668(40) 1.  0 d
  O11   O2-    3 c 0.0606(7) 0. 0.4316(54) 1.  0 d
  O12   O2-    3 c 0.3100(8) 0. 0.4544(82) 1.  0 d
  O13   O2-    3 c 0.5673(7) 0. 0.4816(62) 1.  0 d
  O14   O2-    3 c 0.8166(7) 0. 0.4672(53) 1.  0 d
  O15   O2-    6 d 0.0610(6) 0.2439(6) 0.4667(42) 1.  0 d
  O16   O2-    6 d 0.0644(7) 0.4970(8) 0.4528(48) 1.  0 d
  O17   O2-    6 d 0.0644(7) 0.7541(8) 0.4809(71) 1.  0 d
  O18   O2-    6 d 0.1848(5) 0.4305(6) 0.4519(41) 1.  0 d
  O19   O2-    6 d 0.1839(8) 0.6827(7) 0.4512(54) 1.  0 d
  O20   O2-    6 d 0.4341(9) 0.6811(10) 0.4512(56) 1.  0 d
  O21   O2-    6 d 0.1255(7) 0.0465(7) -0.0867(50) 1.  0 d
  O22   O2-    6 d 0.1255(6) 0.2960(6) -0.0151(42) 1.  0 d
  O23   O2-    6 d 0.1251(7) 0.5465(7) -0.0364(45) 1.  0 d
  O24   O2-    6 d 0.1256(9) 0.7934(9) -0.0691(61) 1.  0 d
  O25   O2-    6 d 0.3771(8) 0.0489(8) -0.0044(53) 1.  0 d
  O26   O2-    6 d 0.3771(8) 0.2968(8) 0.0015(52) 1.  0 d
  O27   O2-    6 d 0.3751(7) 0.5475(7) -0.0540(47) 1.  0 d
  O28   O2-    6 d 0.376(1) 0.7952(10) -0.0674(67) 1.  0 d
  O29   O2-    6 d 0.6277(7) 0.0473(7) -0.0204(46) 1.  0 d
  O30   O2-    6 d 0.6254(9) 0.2963(9) -0.0015(56) 1.  0 d
  O31   O2-    6 d 0.6244(9) 0.5461(9) -0.0191(61) 1.  0 d
  O32   O2-    6 d 0.6262(7) 0.7974(7) -0.0847(47) 1.  0 d
  O33   O2-    6 d 0.8771(7) 0.0470(7) -0.0385(47) 1.  0 d
  O34   O2-    6 d 0.8763(7) 0.2959(7) -0.0374(46) 1.  0 d
  O35   O2-    6 d 0.8750(7) 0.5466(7) -0.0568(45) 1.  0 d
  O36   O2-    6 d 0.2015(8) 0.0784(8) -0.0725(55) 1.  0 d
  B1    B3+    2 b 0.3333 0.6667 -0.0142(155) 1.  0 d
  B2    B3+    6 d 0.0831(10) 0.1673(10) -0.0496(70) 1.  0 d
  B3    B3+    6 d 0.0821(9) 0.4166(9) -0.0269(63) 1.  0 d
  B4    B3+    6 d 0.1678(9) 0.3359(9) -0.0386(58) 1.  0 d
  B5    B3+    6 d 0.1674(8) 0.5845(8) -0.0540(54) 1.  0 d
  B6    B3+    6 d 0.0822(11) 0.6654(11) -0.0115(71) 1.  0 d
_refine_ls_R_factor_all            0.12
_cod_database_code 1001008