#------------------------------------------------------------------------------
#$Date: 2020-11-08 01:26:45 +0200 (Sun, 08 Nov 2020) $
#$Revision: 259040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/86/1558635.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_1558635
loop_
_publ_author_name
'Kitahara, D.'
'Arima, H.'
'Kawamata, T.'
'Sugiyama, K.'
'Mikouchi, T.'
_publ_section_title
;
 The location of Mn and Fe in axinite-(Fe) from Nandan, China determined
 by anomalous X-ray scattering (AXS)
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              227
_journal_page_last               235
_journal_paper_doi               10.2465/jmps.190110
_journal_volume                  115
_journal_year                    2020
_chemical_formula_sum
'Al1.94 B Ca2.025 Fe0.615 H Mg0.08 Mn0.33 O16 Si4'
_chemical_name_common
Ca2(Fe0.565Mn0.33Mg0.08Ca0.025)(Al1.94Fe0.06)Si4BO15(OH)
_chemical_name_mineral           axinite-Fe
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                91.708(6)
_cell_angle_beta                 98.099(6)
_cell_angle_gamma                77.201(5)
_cell_formula_units_Z            2
_cell_length_a                   7.1488(4)
_cell_length_b                   9.1970(4)
_cell_length_c                   8.9688(4)
_cell_volume                     569.29(5)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            axinite.cif
_cod_data_source_block           axinite-Fe
_cod_depositor_comments          'Volume number was wrong. Corrected.'
_cod_original_cell_volume        569.288842
_cod_original_formula_sum
'Ca2.025 Fe0.615 Mn0.33 Mg0.08 Al1.94 Si4 B1 O16 H1'
_cod_database_code               1558635
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
X1 1.0 0.74610(10) 0.34810(10) 0.39530(10) Uani 0.0096(1) Ca
X2 1.0 0.18270(10) 0.10070(10) 0.08420(10) Uani 0.0100(1) Ca
YFe 0.565 0.76830(10) 0.59070(10) 0.11220(10) Uani 0.0102(1) Fe
YMn 0.33 0.76830(10) 0.59070(10) 0.11220(10) Uani 0.0102(1) Mn
YMg 0.08 0.76830(10) 0.59070(10) 0.11220(10) Uani 0.0102(1) Mg
YCa 0.025 0.76830(10) 0.59070(10) 0.11220(10) Uani 0.0102(1) Ca
Z1Al 0.94 0.05250(10) 0.80110(10) 0.25370(10) Uani 0.0055(2) Al
Z1Fe 0.06 0.05250(10) 0.80110(10) 0.25370(10) Uani 0.0055(2) Fe
Z2 1.0 0.35190(10) 0.93620(10) 0.42100(10) Uani 0.0045(1) Al
T1 1.0 0.21150(10) 0.45020(10) 0.23500(10) Uani 0.0062(2) Si
T2 1.0 0.21930(10) 0.27470(10) 0.52360(10) Uani 0.0056(2) Si
T3 1.0 0.69950(10) 0.25580(10) 0.01160(10) Uani 0.0061(2) Si
T4 1.0 0.64130(10) 0.01920(10) 0.23020(10) Uani 0.0057(2) Si
T5 1.0 0.4615(4) 0.6349(3) 0.2866(3) Uani 0.0063(5) B
O1 1.0 0.0555(3) 0.6034(2) 0.1900(2) Uani 0.0086(4) O
O2 1.0 0.2328(3) 0.3385(2) 0.0967(2) Uani 0.0113(4) O
O3 1.0 0.4193(3) 0.4871(2) 0.3123(2) Uani 0.0083(4) O
O4 1.0 0.1364(3) 0.3735(2) 0.3708(2) Uani 0.0120(4) O
O5 1.0 0.0218(3) 0.2421(2) 0.5637(2) Uani 0.0086(4) O
O6 1.0 0.3269(3) 0.3793(2) 0.6455(2) Uani 0.0077(4) O
O7 1.0 0.3806(3) 0.1274(2) 0.4957(2) Uani 0.0071(4) O
O8 1.0 0.5371(3) 0.3436(2) 0.8770(2) Uani 0.0086(4) O
O9 1.0 0.8765(3) 0.1544(2) 0.9338(2) Uani 0.0077(4) O
O10 1.0 0.7692(3) 0.3660(2) 0.1395(2) Uani 0.0108(4) O
O11 1.0 0.6039(3) 0.1347(2) 0.0871(2) Uani 0.0114(4) O
O12 1.0 0.4365(3) 0.9816(2) 0.2439(2) Uani 0.0079(4) O
O13 1.0 0.7212(3) 0.0996(2) 0.3844(2) Uani 0.0076(4) O
O14 1.0 0.7939(3) 0.8748(2) 0.1776(2) Uani 0.0088(4) O
O15 1.0 0.3255(3) 0.7469(2) 0.3550(2) Uani 0.0065(4) O
O16 1.0 0.0972(3) 0.9955(2) 0.3228(2) Uani 0.0079(4) O
H16 1.0 0.0071 0.0404 0.3644 Uani 0.012 H
