data_global
_chemical_name_mineral '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 = 600 C
;
_database_code_amcsd 0008410
_chemical_formula_sum '(Na.91 K.07 Ca.01 Ba.01) Al3.07 Ti.005 Fe.01 Mn.001 Mg.02 Si2.92 O12 H2'
_cell_length_a 5.190
_cell_length_b 9.011
_cell_length_c 19.603
_cell_angle_alpha 90
_cell_angle_beta 92.96
_cell_angle_gamma 90
_cell_volume 915.552
_exptl_crystal_density_diffrn      2.798
_symmetry_space_group_name_H-M 'C 1 2/c 1'
loop_
_space_group_symop_operation_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_U_iso_or_equiv
Na   0.00000   0.09610   0.25000   0.91000   0.11400
K   0.00000   0.09610   0.25000   0.07000   0.11400
Ca   0.00000   0.09610   0.25000   0.01000   0.11400
Ba   0.00000   0.09610   0.25000   0.01000   0.11400
AlM2   0.25330   0.08440   0.00000   0.99500   0.02900
TiM2   0.25330   0.08440   0.00000   0.00250   0.02900
FeM2   0.25330   0.08440   0.00000   0.00500   0.02900
MnM2   0.25330   0.08440   0.00000   0.00050   0.02900
MgM2   0.25330   0.08440   0.00000   0.01000   0.02900
AlT1   0.94030   0.42900   0.13920   0.27000   0.03000
SiT1   0.94030   0.42900   0.13920   0.73000   0.03000
AlT2   0.42640   0.25760   0.13910   0.27000   0.03100
SiT2   0.42640   0.25760   0.13910   0.73000   0.03100
O1   0.95600   0.44530   0.05480   1.00000   0.03100
O2   0.37250   0.25080   0.05540   1.00000   0.03300
O3   0.37370   0.09200   0.17200   1.00000   0.04200
O4   0.72510   0.30650   0.16020   1.00000   0.04300
O5   0.22300   0.37280   0.17260   1.00000   0.03900
O-H   0.94410   0.06320   0.05140   1.00000   0.04400