#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001861.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_1001861
_chemical_name_systematic          'Potassium calcium siliconiobate *'
_chemical_formula_structural       'K6.5 Ca0.75 (Si4 Nb14 O47)'
_chemical_formula_sum            'Ca0.75 K6.5 Nb14 O47 Si4'
_[local]_cod_chemical_formula_sum_orig 'Ca.75 K6.5 Nb14 O47 Si4'
_publ_section_title
;
Structure of a new siliconiobate K6.5 Ca0.75 Nb14 Si4 O47
;
loop_
_publ_author_name
  'Borel, M M'
  'Chardon, J'
  'Grandin, A'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    49
_journal_year                      1993
_journal_page_first                570
_journal_page_last                 571
_cell_length_a                     9.046(1)
_cell_length_b                     9.046(1)
_cell_length_c                     27.883(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       1976.0
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63/m c m'
_symmetry_Int_Tables_number        193
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,z'
  'x-y,-y,z'
  '-x,y-x,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,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'
  'y-x,y,1/2+z'
  'x,x-y,1/2+z'
  'x,y,1/2-z'
  '-y,x-y,1/2-z'
  'y-x,-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
  Nb5+   5.000
  Si4+   4.000
  K1+    1.000
  Ca2+   2.000
  O2-   -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
  Nb1   Nb5+  12 k 0.24520(7) 0. 0.04437(2) 1.  0 d
  Nb2   Nb5+  12 k 0.23777(6) 0. 0.18222(2) 1.  0 d
  Nb3   Nb5+   4 d 0.3333 0.6667 0. 1.  0 d
  Si1   Si4+   8 h 0.3333 0.6667 0.19176(7) 1.  0 d
  K1    K1+   12 k 0.5924(2) 0. 0.10739(6) 1.  0 d
  K2    K1+    6 g 0.6018(6) 0. 0.25 0.1667  0 d
  Ca1   Ca2+   6 g 0.6018(6) 0. 0.25 0.25  0 d
  O1    O2-   12 k 0.2172(5) 0. 0.1106(2) 1.  0 d
  O2    O2-    6 g 0.2752(8) 0. 0.25 1.  0 d
  O3    O2-   12 k 0.1973(5) 0. 0.5328(2) 1.  0 d
  O4    O2-   12 k 0.1744(5) 0. 0.6862(2) 1.  0 d
  O5    O2-    4 c 0.3333 0.6667 0.25 1.  0 d
  O6    O2-   24 l 0.1817(4) 0.4856(4) 0.1731(1) 1.  0 d
  O7    O2-   24 l 0.1684(4) 0.4815(4) 0.4584(1) 1.  0 d
_refine_ls_R_factor_all            0.028