data_global
_chemical_name_mineral 'Astrophyllite'
loop_
_publ_author_name
'Piilonen P C'
'McDonald A M'
'Lalonde A E'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 41 
_journal_year 2003
_journal_page_first 27
_journal_page_last 54
_publ_section_title
;
 Insights into astrophyllite-group minerals II: Crystal chemistry
 Sample: MSH33a
;
_database_code_amcsd 0005818
_chemical_compound_source 'aplite/pegmatite at Mont Saint-Hilaire, Quebec, Canada'
_chemical_formula_sum 'Mn2 Fe4.266 Mg.062 (Ti.924 Zr1.076) Si8 K1.74 Na.62 Ca.14 O30 F.5 H8'
_cell_length_a 5.418
_cell_length_b 11.933
_cell_length_c 11.742
_cell_angle_alpha 112.962
_cell_angle_beta 94.620
_cell_angle_gamma 103.123
_cell_volume 668.532
_exptl_crystal_density_diffrn      3.234
_symmetry_space_group_name_H-M 'P -1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-x,-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
Mn(1)   0.85000   0.20625   0.48069   1.00100   0.01210
Fe(2)   0.28070   0.06813   0.48939   0.96000   0.01240
Fe(3)   0.42310   0.35255   0.48621   0.95400   0.01270
Fe(4)   0.00000   0.50000   0.50000   0.43800   0.01040
Mg(4)   0.00000   0.50000   0.50000   0.06200   0.01040
Ti   0.07870   0.08663   0.19725   0.46200   0.01100
Zr   0.07870   0.08663   0.19725   0.53800   0.01100
Si(1)   0.67840   0.27390   0.23250   1.00000   0.01110
Si(2)   0.81400   0.54740   0.25430   1.00000   0.01270
Si(3)   0.37780   0.67440   0.25640   1.00000   0.01300
Si(4)   0.50590   0.93050   0.23630   1.00000   0.01170
K   0.13600   0.27040   0.99560   0.87000   0.05850
Na   0.13600   0.27040   0.99560   0.13000   0.04170
Na   0.50000   0.00000   0.00000   0.36000   0.01660
Ca   0.50000   0.00000   0.00000   0.14000   0.01660
O(1)   0.72600   0.31860   0.38420   1.00000   0.01300
O(2)   0.14670   0.16260   0.37560   1.00000   0.01510
O(3)   0.12750   0.39180   0.59260   1.00000   0.01350
O-H(4)   0.29950   0.46370   0.40270   1.00000   0.01600
O-H(5)   0.99210   0.11700   0.59340   1.00000   0.01600
O(6)   0.56110   0.25780   0.58880   1.00000   0.01330
O(7)   0.57210   0.01360   0.38790   1.00000   0.01290
O(8)   0.07180   0.59080   0.20210   1.00000   0.02690
O(9)   0.25130   0.04190   0.82710   1.00000   0.04470
O(10)   0.42920   0.41420   0.79770   1.00000   0.02740
O(11)   0.13180   0.80580   0.83110   1.00000   0.04610
O(12)   0.26720   0.95700   0.17270   1.00000   0.04630
O(13)   0.26560   0.60560   0.80450   1.00000   0.03140
O(14)   0.57280   0.22080   0.80080   1.00000   0.03470
O(15)   0.38630   0.19330   0.16800   1.00000   0.04310
F(16)   0.00000   0.00000   0.00000   0.50000   0.01900
H(1)   0.20000   0.40700   0.31800   1.00000   0.01500
H(2)   0.86800   0.13900   0.54600   1.00000   0.01500
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
Mn(1) 0.00810 0.01270 0.01680 0.00350 0.00340 0.00700
Fe(2) 0.00920 0.01270 0.01680 0.00350 0.00450 0.00690
Fe(3) 0.01010 0.01230 0.01790 0.00450 0.00510 0.00730
Fe(4) 0.00770 0.00880 0.01420 0.00190 0.00170 0.00450
Mg(4) 0.00770 0.00880 0.01420 0.00190 0.00170 0.00450
Ti 0.00640 0.01130 0.01680 0.00290 0.00330 0.00690
Zr 0.00640 0.01130 0.01680 0.00290 0.00330 0.00690
Si(1) 0.01190 0.00720 0.01300 0.00120 0.00310 0.00400
Si(2) 0.01180 0.01190 0.01530 0.00340 0.00200 0.00680
Si(3) 0.01150 0.01300 0.01640 0.00430 0.00330 0.00740
Si(4) 0.01090 0.01070 0.01290 0.00170 0.00260 0.00510
K 0.08670 0.05120 0.03010 0.01300 0.00690 0.01370
Na 0.05170 0.04340 0.02470 0.01020 0.00470 0.01130
Na 0.02410 0.01280 0.01120 0.00370 0.00310 0.00410
Ca 0.02410 0.01280 0.01120 0.00370 0.00310 0.00410
O(1) 0.01040 0.01490 0.01210 0.00390 0.00260 0.00380
O(2) 0.00650 0.01850 0.01990 0.00440 0.00250 0.00720
O(3) 0.00830 0.01450 0.01440 0.00180 0.00370 0.00330
O-H(4) 0.01470 0.01040 0.01520 0.00130 0.00160 -0.00110
O-H(5) 0.01730 0.01780 0.01780 0.00720 0.00180 0.01150
O(6) 0.01090 0.01150 0.01560 0.00280 0.00350 0.00370
O(7) 0.01120 0.01180 0.01540 0.00430 0.00220 0.00480
O(8) 0.01950 0.03050 0.02030 -0.00360 0.00490 0.00550
O(9) 0.02880 0.05030 0.01990 -0.02160 0.01530 -0.00530
O(10) 0.03100 0.03390 0.01770 0.01790 0.00250 0.00670
O(11) 0.07760 0.06800 0.02350 0.06440 0.02420 0.02380
O(12) 0.05840 0.04500 0.02270 0.03870 -0.01730 -0.00730
O(13) 0.05750 0.01400 0.02030 0.00130 0.00720 0.00950
O(14) 0.05810 0.02130 0.02290 0.00610 0.00700 0.01040
O(15) 0.03290 0.05030 0.02440 -0.02640 -0.00620 0.01660
F(16) 0.01720 0.02190 0.01930 0.00760 0.00300 0.00890