data_global
_chemical_name_mineral 'Ferro-axinite'
loop_
_publ_author_name
'Filip J'
'Kolitsch U'
'Novak M'
'Schneeweiss O'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 44 
_journal_year 2006
_journal_page_first 1159
_journal_page_last 1170
_publ_section_title
;
 The crystal structure of near-end-member ferroaxinite from an iron-contaminated
 pegmatite at Malesov, Czech Republic
;
_database_code_amcsd 0006111
_chemical_compound_source 'Malesov, Czech Republic'
_chemical_formula_sum 'Ca2 Fe.958 Mg.059 Al1.984 B Si4 O16 H'
_cell_length_a 7.152
_cell_length_b 9.206
_cell_length_c 8.962
_cell_angle_alpha 91.84
_cell_angle_beta 98.17
_cell_angle_gamma 77.33
_cell_volume 569.858
_exptl_crystal_density_diffrn      3.315
_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
CaX1   0.74654   0.34815   0.39531   1.00000   0.00780
CaX2   0.18294   0.10007   0.08383   1.00000   0.00845
FeY   0.76793   0.59093   0.11191   0.94130   0.00825
MgY   0.76793   0.59093   0.11191   0.05870   0.00825
AlZ1   0.05241   0.80071   0.25398   0.98370   0.00379
FeZ1   0.05241   0.80071   0.25398   0.01630   0.00379
AlZ2   0.35207   0.93593   0.42115   1.00000   0.00415
BT5   0.46146   0.63436   0.28684   1.00000   0.00474
SiT1   0.21024   0.44997   0.23430   1.00000   0.00447
SiT2   0.21917   0.27475   0.52333   1.00000   0.00379
SiT3   0.69820   0.25644   0.01151   1.00000   0.00459
SiT4   0.64140   0.01946   0.23044   1.00000   0.00413
O1   0.05360   0.60321   0.18957   1.00000   0.00670
O2   0.23119   0.33833   0.09578   1.00000   0.00882
O3   0.41844   0.48704   0.31215   1.00000   0.00670
O4   0.13537   0.37210   0.36980   1.00000   0.00996
O5   0.02163   0.24270   0.56436   1.00000   0.00626
O6   0.32702   0.38060   0.64393   1.00000   0.00649
O7   0.38056   0.12747   0.49578   1.00000   0.00539
O8   0.53476   0.34395   0.87689   1.00000   0.00692
O9   0.87563   0.15555   0.93367   1.00000   0.00590
O10   0.76780   0.36672   0.13914   1.00000   0.00874
O11   0.60268   0.13512   0.08713   1.00000   0.00901
O12   0.43624   0.98117   0.24413   1.00000   0.00590
O13   0.72081   0.10006   0.38469   1.00000   0.00604
O14   0.79432   0.87507   0.17743   1.00000   0.00700
O15   0.32502   0.74622   0.35434   1.00000   0.00497
O-h16   0.09682   0.99539   0.32260   1.00000   0.00578
H   0.99300   0.96300   0.63100   1.00000   0.02100
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
CaX1 0.00888 0.00599 0.00774 -0.00090 -0.00066 0.00133
CaX2 0.00941 0.00784 0.00767 -0.00303 -0.00257 0.00229
FeY 0.00543 0.01147 0.00813 -0.00209 0.00081 0.00305
MgY 0.00543 0.01147 0.00813 -0.00209 0.00081 0.00305
AlZ1 0.00382 0.00396 0.00362 -0.00084 0.00061 0.00019
FeZ1 0.00382 0.00396 0.00362 -0.00084 0.00061 0.00019
AlZ2 0.00418 0.00429 0.00414 -0.00133 0.00059 -0.00033
BT5 0.00460 0.00490 0.00470 -0.00090 0.00080 -0.00040
SiT1 0.00501 0.00399 0.00438 -0.00106 0.00035 0.00039
SiT2 0.00349 0.00387 0.00406 -0.00101 0.00036 0.00019
SiT3 0.00519 0.00459 0.00374 -0.00041 0.00070 0.00040
SiT4 0.00392 0.00491 0.00372 -0.00115 0.00077 0.00019
O1 0.00680 0.00490 0.00780 -0.00060 -0.00020 0.00020
O2 0.01160 0.00720 0.00770 -0.00190 0.00180 -0.00210
O3 0.00550 0.00530 0.00950 -0.00230 -0.00050 0.00130
O4 0.00830 0.01320 0.00870 -0.00320 -0.00030 0.00620
O5 0.00510 0.00870 0.00570 -0.00260 0.00140 0.00090
O6 0.00480 0.00610 0.00810 -0.00150 -0.00050 -0.00190
O7 0.00460 0.00450 0.00670 -0.00060 0.00050 -0.00140
O8 0.00720 0.00800 0.00480 0.00070 0.00140 0.00140
O9 0.00570 0.00610 0.00550 -0.00010 0.00170 -0.00020
O10 0.01130 0.00810 0.00680 -0.00280 0.00060 -0.00170
O11 0.01000 0.00990 0.00780 -0.00320 0.00090 0.00440
O12 0.00480 0.00860 0.00510 -0.00270 0.00110 0.00070
O13 0.00700 0.00710 0.00450 -0.00270 0.00080 -0.00100
O14 0.00500 0.00810 0.00670 0.00080 0.00030 -0.00110
O15 0.00460 0.00470 0.00570 -0.00080 0.00110 -0.00110
O-h16 0.00470 0.00620 0.00640 -0.00070 0.00140 -0.00090