#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9006827.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_9006827
_chemical_name 'Paragonite'
loop_
_publ_author_name
'Comodi P'
'Zanazzi P F'
_journal_name_full "Physics and Chemistry of Minerals"
_journal_volume 27
_journal_year 2000
_journal_page_first 377
_journal_page_last 385
_publ_section_title
;
 Structural thermal behavior of paragonite and its dehydroxylate:
 a high-temperature single-crystal study
 Sample 2: T = 450 C
;
_chemical_formula_sum '(Na.91 K.07 Ca.01 Ba.01) Al3.07 Ti.005 Fe.01 Mn.001 Mg.02
_cell_length_a 5.173
_cell_length_b 8.985
_cell_length_c 19.553
_cell_angle_alpha 90
_cell_angle_beta 93.58
_cell_angle_gamma 90
_cell_volume 907.038
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_Uiso_or_equiv
Na   0.00000   0.09570   0.25000   0.91000   0.08600
K   0.00000   0.09570   0.25000   0.07000   0.08600
Ca   0.00000   0.09570   0.25000   0.01000   0.08600
Ba   0.00000   0.09570   0.25000   0.01000   0.08600
AlM2   0.25020   0.08360  -0.00002   0.99500   0.02210
TiM2   0.25020   0.08360  -0.00002   0.00250   0.02210
FeM2   0.25020   0.08360  -0.00002   0.00500   0.02210
MnM2   0.25020   0.08360  -0.00002   0.00050   0.02210
MgM2   0.25020   0.08360  -0.00002   0.01000   0.02210
AlT1   0.94570   0.42870   0.13942   0.27000   0.02390
SiT1   0.94570   0.42870   0.13942   0.73000   0.02390
AlT2   0.43210   0.25760   0.13929   0.27000   0.02390
SiT2   0.43210   0.25760   0.13929   0.73000   0.02390
O1   0.95480   0.44400   0.05500   1.00000   0.02460
O2   0.37630   0.25150   0.05530   1.00000   0.02500
O3   0.37480   0.09190   0.17260   1.00000   0.03200
O4   0.73430   0.30260   0.16090   1.00000   0.03500
O5   0.23360   0.37640   0.17310   1.00000   0.03100
O-h   0.94880   0.06230   0.05080   1.00000   0.02900
H   0.87900   0.12400   0.06000   1.00000   0.08000