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 24 
_journal_year 1997
_journal_page_first 274
_journal_page_last 280
_publ_section_title
;
 Pressure dependence of structural parameters of paragonite
 Sample: P = .0001 kbar
 Note: z-coordinate for T1 altered by author, Dec 2003
;
_database_code_amcsd 0008000
_chemical_formula_sum 'Si3.01 Al2.96 Ti.007 Fe.01 Mn.002 Mg.006 (Na.88 K.1 Ca.01 Ba.01) O12 H4'
_cell_length_a 5.135
_cell_length_b 8.906
_cell_length_c 19.384
_cell_angle_alpha 90
_cell_angle_beta 94.6
_cell_angle_gamma 90
_cell_volume 883.620
_exptl_crystal_density_diffrn      2.913
_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
SiT1   0.95550   0.42840   0.14030   0.75250 ?
AlT1   0.95550   0.42840   0.14030   0.24750 ?
SiT2   0.44230   0.25750   0.14030   0.75250 ?
AlT2   0.44230   0.25750   0.14030   0.24750 ?
AlM2   0.25010   0.08340   0.00000   0.98500 ?
TiM2   0.25010   0.08340   0.00000   0.00350 ?
FeM2   0.25010   0.08340   0.00000   0.00500 ?
MnM2   0.25010   0.08340   0.00000   0.00100 ?
MgM2   0.25010   0.08340   0.00000   0.00300 ?
Na   0.00000   0.09460   0.25000   0.88000 ?
K   0.00000   0.09460   0.25000   0.10000 ?
Ca   0.00000   0.09460   0.25000   0.01000 ?
Ba   0.00000   0.09460   0.25000   0.01000 ?
O1   0.95810   0.44390   0.05530   1.00000 ?
O2   0.38070   0.25170   0.05540   1.00000 ?
O3   0.37850   0.09180   0.17370   1.00000 ?
O4   0.75130   0.29680   0.16220   1.00000 ?
O5   0.25050   0.38110   0.17430   1.00000 ?
O-H   0.95270   0.06260   0.05120   1.00000 ?
H   0.37300   0.63600   0.07100   1.00000   0.08000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
SiT1 0.00920 0.00940 0.01490 0.00020 0.00070 0.00010
AlT1 0.00920 0.00940 0.01490 0.00020 0.00070 0.00010
SiT2 0.00910 0.00900 0.01450 0.00030 0.00010 0.00020
AlT2 0.00910 0.00900 0.01450 0.00030 0.00010 0.00020
AlM2 0.00760 0.00790 0.01350 -0.00050 0.00030 0.00020
TiM2 0.00760 0.00790 0.01350 -0.00050 0.00030 0.00020
FeM2 0.00760 0.00790 0.01350 -0.00050 0.00030 0.00020
MnM2 0.00760 0.00790 0.01350 -0.00050 0.00030 0.00020
MgM2 0.00760 0.00790 0.01350 -0.00050 0.00030 0.00020
Na 0.02930 0.03650 0.02950 0.00000 0.00920 0.00000
K 0.02930 0.03650 0.02950 0.00000 0.00920 0.00000
Ca 0.02930 0.03650 0.02950 0.00000 0.00920 0.00000
Ba 0.02930 0.03650 0.02950 0.00000 0.00920 0.00000
O1 0.00950 0.01070 0.01500 0.00150 0.00020 0.00160
O2 0.01160 0.00770 0.01490 0.00030 -0.00100 0.00030
O3 0.01900 0.01260 0.01750 0.00700 0.00160 0.00090
O4 0.01540 0.01730 0.02000 -0.02400 -0.00080 0.00170
O5 0.01480 0.01650 0.01760 0.00230 -0.00040 -0.00180
O-H 0.01010 0.01100 0.01780 -0.00200 0.00170 -0.03300