data_global
_chemical_name_mineral 'Phengite'
loop_
_publ_author_name
'Pavese A'
'Ferraris G'
'Pischedda V'
'Ibberson R'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 11 
_journal_year 1999
_journal_page_first 309
_journal_page_last 320
_publ_section_title
;
 Tetrahedral order in phengite 2M_1 upon heating, from powder
 neutron diffraction, and thermodynamic consequences
 Sample: T = 873 K
;
_database_code_amcsd 0006769
_chemical_formula_sum 'K.94 Na.03 Al2.43 Mg.04 Fe.34 Si3.24 O11.88 F.12 H1.88'
_cell_length_a 5.23899
_cell_length_b 9.1048
_cell_length_c 20.2440
_cell_angle_alpha 90
_cell_angle_beta 95.684
_cell_angle_gamma 90
_cell_volume 960.890
_exptl_crystal_density_diffrn      2.822
_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
K   0.00000   0.08800   0.25000   0.94000   0.04900
Na   0.00000   0.08800   0.25000   0.03000   0.04900
AlM2   0.24950   0.08110   0.00200   0.83500   0.03330
MgM2   0.24950   0.08110   0.00200   0.02000   0.03330
FeM2   0.24950   0.08110   0.00200   0.17000   0.03330
SiT1   0.46430   0.92770   0.13360   0.62000   0.02500
AlT1   0.46430   0.92770   0.13360   0.38000   0.02500
SiT2   0.45010   0.26150   0.13500   1.00000   0.01500
O1   0.45160   0.09520   0.16760   1.00000   0.04600
O2   0.23170   0.82280   0.15860   1.00000   0.05400
O3   0.23260   0.35340   0.16880   1.00000   0.03900
O4   0.46440   0.94210   0.05370   1.00000   0.04300
O5   0.39430   0.25300   0.05460   1.00000   0.02900
O6   0.45730   0.56420   0.04850   0.94000   0.04700
F6   0.45730   0.56420   0.04850   0.06000   0.04700
H   0.36600   0.64640   0.06500   0.94000 ?
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
H 0.19000 0.05400 0.23000 0.01100 0.03000 0.04600