#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100015.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_1100015
_chemical_name_systematic          'Potassium aluminium silicate hydroxide *'
_chemical_name_mineral             'Muscovite 3T'
_chemical_formula_structural       'K (Al1.91 Fe.09) (Si3 Al) O10 (O H)2'
_chemical_formula_analytical
;
(K.90 Na.06 Ca.01 Ba.01) (Al1.83 Fe.08 Mg.09 Ti.01) (Si3.11 Al.89) O10
((O H)1.98 F.03)
;
_chemical_formula_sum              'H2 Al2.91 Fe.09 K O12 Si3'
_publ_section_title                'The Crystal Structure of 3T Muscovite'
loop_
_publ_author_name
  'Gueven, N'
  'Burnham, W'
_journal_name_full
;
Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik,
Kristallchemie (-144,1977)
;
_journal_volume                    125
_journal_year                      1967
_journal_page_first                163
_journal_page_last                 183
_cell_length_a                     5.1963(4)
_cell_length_b                     5.1963(4)
_cell_length_c                     29.97049(160)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       700.8
_cell_formula_units_Z              3
_exptl_crystal_density_meas        2.82
_symmetry_space_group_name_H-M     'P 31 1 2'
_symmetry_Int_Tables_number        151
_symmetry_cell_setting             trigonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,1/3+z'
  'y-x,-x,2/3+z'
  'x,x-y,-z'
  '-y,-x,2/3-z'
  'y-x,y,1/3-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Al3+   3.000
  Fe3+   3.000
  K1+    1.000
  O2-   -2.000
  Si4+   4.000
  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+   3 a -0.230(1) 0.230(1) 0.3333 0.91  0 d
  Fe1   Fe3+   3 a -0.230(1) 0.230(1) 0.3333 0.09  0 d
  Al2   Al3+   3 a 0.100(1) -0.100(1) 0.3333 1.  0 d
  K1    K1+    3 b 0.130(1) -0.130(1) 0.8333 1.  0 d
  O1    O2-    6 c 0.750(4) 0.178(3) -0.0357(4) 1.  0 d
  O2    O2-    6 c 0.522(3) 0.566(4) -0.0363(4) 1.  0 d
  O3    O2-    6 c 0.112(4) -0.085(4) -0.0337(2) 1.  1 d
  Si1   Si4+   6 c 0.796(2) 0.200(2) -0.0894(1) 0.5  0 d
  Al3   Al3+   6 c 0.796(2) 0.200(2) -0.0894(1) 0.5  0 d
  Si2   Si4+   6 c 0.462(2) 0.550(2) -0.0895(1) 1.  0 d
  O4    O2-    6 c 0.666(4) 0.857(4) -0.1110(3) 1.  0 d
  O5    O2-    6 c 0.140(5) 0.451(4) -0.1058(4) 1.  0 d
  O6    O2-    6 c 0.563(4) 0.311(4) -0.1098(3) 1.  0 d
  H1    H1+    6 c -1. -1. -1. 1.  0 dum
_refine_ls_R_factor_all            0.024