#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000042.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_1000042
_chemical_name_systematic
;
Potassium trialuminium dihydroxide trisilicate
;
_chemical_name_mineral             'Muscovite 2M1'
_chemical_formula_structural       'K Al2 (Si3 Al O10) (O H)2'
_chemical_formula_sum            'Al3 H2 K O12 Si3'
_[local]_cod_chemical_formula_sum_orig 'H2 Al3 K O12 Si3'

_publ_section_title
;
Localisation des remplacements isomorphiques dans la Muscovite
;
loop_
_publ_author_name                  'Gatineau, L'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences
(1884 - 1965)
;
_journal_coden_ASTM                COREAF
_journal_volume                    256
_journal_year                      1963
_journal_page_first                4648
_journal_page_last                 4649

_cell_length_a                     5.189(10)
_cell_length_b                     8.995(20)
_cell_length_c                     20.09698(500)
_cell_angle_alpha                  90
_cell_angle_beta                   95.18(8)
_cell_angle_gamma                  90
_cell_volume                       934.2
_cell_formula_units_Z              4

_exptl_crystal_density_meas        2.8

_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic

loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Al3+   3.000
  Si4+   4.000
  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
  K1    K1+    4 e 0. 0.0989 0.25 1.  0 d
  Al1   Al3+   8 f 0.2506 0.085 0.0003 1.  0 d
  Al2   Al3+   8 f 0.4661 0.9282 0.1354 0.25  0 d
  Al3   Al3+   8 f 0.4521 0.2575 0.1351 0.25  0 d
  Si1   Si4+   8 f 0.4661 0.9282 0.1354 0.75  0 d
  Si2   Si4+   8 f 0.4521 0.2575 0.1351 0.75  0 d
  O1    O2-    8 f 0.463 0.9444 0.053 1.  0 d
  O2    O2-    8 f 0.3826 0.2531 0.0533 1.  0 d
  O3    O2-    8 f 0.4581 0.561 0.0505 1.  1 d
  O4    O2-    8 f 0.4163 0.0936 0.1681 1.  0 d
  O5    O2-    8 f 0.2505 0.8089 0.1566 1.  0 d
  O6    O2-    8 f 0.2543 0.3712 0.1684 1.  0 d
  H1    H1+    8 f -1. -1. -1. 1.  0 dum

_refine_ls_R_factor_all            0.12



_cod_database_code 1000042