#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1008829.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_1008829
_chemical_name_systematic          'Potassium iron trigermanate'
_chemical_formula_structural       'K Fe (Ge3 O8)'
_chemical_formula_sum              'Fe Ge3 K O8'
_publ_section_title                'A sanidine feldspar analogue: K Fe Ge3 O8'
loop_
_publ_author_name
  'Levy, D'
  'Barbier, J'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    54
_journal_year                      1998
_journal_page_first                1
_journal_page_last                 1
_journal_issue                     8
_cell_length_a                     8.8978(3)
_cell_length_b                     13.7057(4)
_cell_length_c                     7.5532(2)
_cell_angle_alpha                  90
_cell_angle_beta                   115.867(1)
_cell_angle_gamma                  90
_cell_volume                       828.8
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/m 1'
_symmetry_Int_Tables_number        12
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,z'
  '-x,-y,-z'
  '-x,y,-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ge4+   4.000
  Fe3+   3.000
  K1+    1.000
  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
  Ge1   Ge4+   8 j 0.00486(4) 0.18228(2) 0.22320(4) 0.684(3)  0 d
  Fe1   Fe3+   8 j 0.00486(4) 0.18228(2) 0.22320(4) 0.316(3)  0 d
  Ge2   Ge4+   8 j 0.70010(4) 0.11704(2) 0.34405(4) 0.816(3)  0 d
  Fe2   Fe3+   8 j 0.70010(4) 0.11704(2) 0.34405(4) 0.184(3)  0 d
  K1    K1+    4 i 0.27560(13) 0. 0.1361(2) 1.  0 d
  O1    O2-    4 g 0. 0.1390(2) 0. 1.  0 d
  O2    O2-    4 i 0.6111(4) 0. 0.2836(5) 1.  0 d
  O3    O2-    8 j 0.8144(4) 0.1388(3) 0.2112(5) 1.  0 d
  O4    O2-    8 j 0.0198(3) 0.3097(2) 0.2588(4) 1.  0 d
  O5    O2-    8 j 0.1827(4) 0.1231(2) 0.4020(3) 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
  Ge1   0.02300(15) -0.00664(10) 0.01084(10) 0.02721(15) -0.00368(9) 0.01810(13)
  Fe1   0.02300(15) -0.00664(10) 0.01084(10) 0.02721(15) -0.00368(9) 0.01810(13)
  Ge2   0.02142(14) -0.00114(9) 0.00925(10) 0.02167(13) 0.00040(9) 0.02121(13)
  Fe2   0.02142(14) -0.00114(9) 0.00925(10) 0.02167(13) 0.00040(9) 0.02121(13)
  K1    0.0265(4) 0. 0.0100(4) 0.0546(6) 0. 0.0410(5)
  O1    0.047(2) 0. 0.0211(13) 0.0354(14) 0. 0.0266(13)
  O2    0.0293(15) 0. 0.0104(14) 0.0266(13) 0. 0.051(2)
  O3    0.0436(15) -0.0261(14) 0.0310(13) 0.083(2) -0.0153(14) 0.0488(15)
  O4    0.0326(12) -0.0042(9) 0.0170(11) 0.0344(12) -0.011(1) 0.0570(15)
  O5    0.0468(14) 0.0098(11) 0.0037(9) 0.0489(14) 0.0001(9) 0.0230(9)
_refine_ls_R_factor_all            0.053