#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9003566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_9003566
loop_
_publ_author_name
'Andreozzi G B'
'Lucchesi S'
'Graziani G'
'Russo U'
_publ_section_title
;
 Site distribution of Fe2+ and Fe3+ in axinite mineral group:
 New crystal-chemical formula
 Sample 47
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1763
_journal_page_last               1771
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum
'Al1.86 B Ca1.95 Fe0.18 H0.9 Mg0.015 Mn0.995 O16 Si4'
_[local]_cod_chemical_formula_sum_orig
'Si4 B Ca1.95 Mn.995 Fe.18 Mg.015 Al1.86 O16 H.9'
_chemical_name_mineral           Manganaxinite
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.761
_cell_angle_beta                 98.153
_cell_angle_gamma                77.150
_cell_length_a                   7.1849
_cell_length_b                   9.2152
_cell_length_c                   8.9765
_cell_volume                     573.595
loop_
_symmetry_equiv_pos_as_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
SiT1 0.21431 0.45019 0.23727 1.00000 0.00472
SiT2 0.21933 0.27500 0.52453 1.00000 0.00401
SiT3 0.70072 0.25369 0.01152 1.00000 0.00478
SiT4 0.64055 0.01901 0.23013 1.00000 0.00447
BT5 0.46165 0.63523 0.28647 1.00000 0.00132
CaX1 0.74611 0.34774 0.39587 1.00000 0.00775
CaX2 0.18328 0.10062 0.08379 0.95000 0.00857
MnX2 0.18328 0.10062 0.08379 0.05000 0.00857
MnY 0.76934 0.58917 0.11157 0.94500 0.00797
Fe2+Y 0.76934 0.58917 0.11157 0.03500 0.00797
MgY 0.76934 0.58917 0.11157 0.00500 0.00797
AlY 0.76934 0.58917 0.11157 0.01500 0.00797
AlZ1 0.05275 0.80181 0.25422 0.87000 0.00412
Fe3+Z1 0.05275 0.80181 0.25422 0.13000 0.00412
AlZ2 0.35213 0.93654 0.42153 0.97500 0.00422
Fe3+Z2 0.35213 0.93654 0.42153 0.01500 0.00422
MgZ2 0.35213 0.93654 0.42153 0.01000 0.00422
O1 0.05970 0.60338 0.18974 1.00000 0.00692
O2 0.23487 0.33740 0.10084 1.00000 0.00916
O3 0.42142 0.48736 0.31412 1.00000 0.00673
O4 0.13711 0.37590 0.37345 1.00000 0.00980
O5 0.02186 0.24271 0.56344 1.00000 0.00655
O6 0.32635 0.37826 0.64732 1.00000 0.00614
O7 0.38006 0.12749 0.49598 1.00000 0.00509
O8 0.54054 0.34368 0.87721 1.00000 0.00664
O9 0.87760 0.15216 0.93434 1.00000 0.00660
O10 0.77047 0.36264 0.13966 1.00000 0.00890
O11 0.60365 0.13357 0.08602 1.00000 0.00924
O12 0.43632 0.98193 0.24413 1.00000 0.00651
O13 0.71944 0.09975 0.38340 1.00000 0.00596
O14 0.79302 0.87344 0.17787 1.00000 0.00753
O15 0.32625 0.74656 0.35564 1.00000 0.00531
O16 0.09696 0.99702 0.32332 1.00000 0.00668
H 0.00100 0.95100 0.62700 0.90000 ?
_cod_database_code 9003566