#------------------------------------------------------------------------------
#$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/00/1100008.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_1100008
_chemical_name_systematic
;
Potassium aluminium phyllo-alumosilicate hydroxide fluoride *
;
_chemical_name_mineral             'Muscovite 2M1'
_chemical_formula_structural
;
K0.86 Al1.94 (Al0.965 Si2.895 O10) ((O H)1.744 F0.256)
;
_chemical_formula_analytical
;
K0.876 Na0.096 Rb0.010 Al1.954 Fe0.029 Mn0.013 (Al0.932 Si3.068) O10
((O H)1.744 F0.256)
;
_chemical_formula_sum            'Al2.905 F0.256 H1.744 K0.86 O11.744 Si2.895'
_[local]_cod_chemical_formula_sum_orig
'H1.744 Al2.905 F.256 K.86 O11.744 Si2.895'
_publ_section_title
;
Rietveld refinement of micaceous materials: muscovite-2M1, a comparison
with single-crystal structure refinement
;
loop_
_publ_author_name
  'Liang, J-J'
  'Hawthorne, F C'
_journal_name_full                 'Canadian Mineralogist'
_journal_volume                    34
_journal_year                      1996
_journal_page_first                115
_journal_page_last                 122
_cell_length_a                     5.1765(4)
_cell_length_b                     8.9872(6)
_cell_length_c                     20.07199(100)
_cell_angle_alpha                  90
_cell_angle_beta                   95.756(6)
_cell_angle_gamma                  90
_cell_volume                       929.1
_cell_formula_units_Z              4
_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
  Al3+   3.000
  Si4+   4.000
  K1+    1.000
  O2-   -2.000
  F1-   -1.000
  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
  Al1   Al3+   8 f 0.251(2) 0.080(1) -0.0015(6) 0.97(1)  0 d
  Si1   Si4+   8 f 0.449(2) 0.257(1) 0.1341(4) 0.735(7)  0 d
  Al2   Al3+   8 f 0.449(2) 0.257(1) 0.1341(4) 0.245(3)  0 d
  Si2   Si4+   8 f 0.033(2) 0.431(1) 0.3650(5) 0.7125(75)  0 d
  Al3   Al3+   8 f 0.033(2) 0.431(1) 0.3650(5) 0.2375(25)  0 d
  K1    K1+    4 e 0. 0.099(1) 0.25 0.86(2)  0 d
  O1    O2-    8 f 0.037(3) 0.066(2) 0.4537(7) 0.872  1 d
  F1    F1-    8 f 0.037(3) 0.066(2) 0.4537(7) 0.128  0 d
  O2    O2-    8 f 0.375(3) 0.245(2) 0.0537(10) 1.  0 d
  O3    O2-    8 f 0.042(3) 0.445(2) 0.4469(10) 1.  0 d
  O4    O2-    8 f 0.410(3) 0.088(2) 0.1678(10) 1.  0 d
  O5    O2-    8 f 0.244(3) 0.368(2) 0.1683(2) 1.  0 d
  O6    O2-    8 f 0.249(4) 0.307(2) 0.3440(3) 1.  0 d
  H1    H1+    8 f -1. -1. -1. 0.872  0 dum
_refine_ls_R_factor_all            0.023
_cod_database_code 1100008