#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1100017.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_1100017
_chemical_name_systematic
;
Potassium magnesium aluminium silicon oxide hydroxide *
;
_chemical_name_mineral             'Phengite 3T'
_chemical_formula_sum            'Al1.848 H2 K Mg0.58 O12 Si3.572'
_[local]_cod_chemical_formula_sum_orig 'H2 Al1.848 K Mg.58 O12 Si3.572'
_publ_section_title
;
Cation site ordering in phengite 3T from the Dora-Maira massif (western
Alps): a variable-temperature neutron powder diffraction study
;
loop_
_publ_author_name
  'Pavese, A'
  'Ferraris, G'
  'Prencipe, M'
  'Ibberson, R'
_journal_name_full                 'European Journal of Mineralogy (1,1989-)'
_journal_volume                    9
_journal_year                      1997
_journal_page_first                1183
_journal_page_last                 1190
_cell_length_a                     5.23169(2)
_cell_length_b                     5.23169(2)
_cell_length_c                     30.1227(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       714.0
_cell_formula_units_Z              3
_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
  K1+    1.000
  Al3+   3.000
  Mg2+   2.000
  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+    3 b 0.127(2) 0.254(3) 0.1667 1.  0 d
  Al1   Al3+   3 a 0.454(3) 0.227(2) 0. 0.95(6)  0 d
  Mg1   Mg2+   3 a 0.454(3) 0.227(2) 0. 0.05(6)  0 d
  Al2   Al3+   3 a 0.780(3) 0.890(2) 0. 0.47(6)  0 d
  Mg2   Mg2+   3 a 0.780(3) 0.890(2) 0. 0.53(5)  0 d
  Si1   Si4+   6 c 0.791(2) 0.583(2) 0.0922(2) 0.786  0 d
  Al3   Al3+   6 c 0.791(2) 0.583(2) 0.0922(2) 0.214  0 d
  Si2   Si4+   6 c 0.472(2) 0.923(2) 0.0868(3) 1.  0 d
  O1    O2-    6 c 0.750(2) 0.565(2) 0.0342(2) 1.  0 d
  O2    O2-    6 c 0.492(1) 0.929(2) 0.0378(2) 1.  0 d
  O3    O2-    6 c 0.638(1) 0.763(1) 0.1115(1) 1.  0 d
  O4    O2-    6 c -1. -1. -1. 1.  0 dum
  O5    O2-    6 c 0.602(2) 0.240(2) 0.1129(2) 1.  0 d
  O6    O2-    6 c 0.124(2) 0.199(2) 0.0351(1) 1.  1 d
  H1    H1+    6 c 0.147(3) 0.387(2) 0.0379(3) 1.  0 d
_refine_ls_R_factor_all            0.05