#------------------------------------------------------------------------------
#$Date: 2024-08-03 10:56:24 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293656 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000815.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_9000815
loop_
_publ_author_name
'Swinnea J S'
'Steinfink H'
'Rendon-DiazMiron L E'
'Enciso de la Vega S'
_publ_section_title
;
 The crystal structure of a Mexican axinite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              428
_journal_page_last               431
_journal_volume                  66
_journal_year                    1981
_chemical_formula_sum
'Al1.893 B Ca2 Fe0.657 H K0.022 Mg0.185 Mn0.13 Na0.065 O16 Si4 Ti0.005'
_chemical_name_mineral           Ferroaxinite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.857
_cell_angle_beta                 98.188
_cell_angle_gamma                77.359
_cell_length_a                   7.1437
_cell_length_b                   9.1898
_cell_length_c                   8.9529
_cell_formula_units_Z            2
_cell_volume                     567.657
_cod_original_formula_sum
'Ca2 Fe.657 Mn.13 Mg.185 Ti.005 K.022 Na.065 Al1.893 B H Si4 O16'
_cod_database_code               9000815
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
Ca1 0.74651 0.34816 0.39493 1.00000 ?
Ca2 0.18294 0.10044 0.08371 1.00000 ?
Fe 0.76770 0.59145 0.11264 0.55000 ?
Mn 0.76770 0.59145 0.11264 0.13000 ?
Mg 0.76770 0.59145 0.11264 0.18500 ?
Ti 0.76770 0.59145 0.11264 0.00500 ?
K 0.76770 0.59145 0.11264 0.02200 ?
Na 0.76770 0.59145 0.11264 0.06500 ?
Al1 0.05263 0.80053 0.25405 1.00000 ?
Al2 0.35181 0.93599 0.42106 0.89300 ?
Fe2 0.35181 0.93599 0.42106 0.10700 ?
B 0.46150 0.63440 0.28700 1.00000 ?
H 0.98950 0.96040 0.62990 1.00000 0.03002
Si1 0.21049 0.44986 0.23373 1.00000 ?
Si2 0.21891 0.27461 0.52317 1.00000 ?
Si3 0.69874 0.25668 0.01148 1.00000 ?
Si4 0.64154 0.01907 0.23042 1.00000 ?
O1 0.05330 0.60310 0.19000 1.00000 ?
O2 0.23170 0.33880 0.09490 1.00000 ?
O3 0.41880 0.48690 0.31190 1.00000 ?
O4 0.13560 0.37160 0.36920 1.00000 ?
O5 0.02130 0.24250 0.56390 1.00000 ?
O6 0.32650 0.38030 0.64480 1.00000 ?
O7 0.38100 0.12750 0.49580 1.00000 ?
O8 0.53470 0.34370 0.87690 1.00000 ?
O9 0.87620 0.15540 0.93370 1.00000 ?
O10 0.76830 0.36800 0.13860 1.00000 ?
O11 0.60380 0.13480 0.08740 1.00000 ?
O12 0.43600 0.98130 0.24420 1.00000 ?
O13 0.72110 0.09950 0.38470 1.00000 ?
O14 0.79370 0.87400 0.17750 1.00000 ?
O15 0.32510 0.74610 0.35460 1.00000 ?
O16 0.09680 0.99550 0.32230 1.00000 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000831
2 AMCSD 0000832
loop_
_[local]_alternative_name_id
_[local]_alternative_name_type
_[local]_alternative_name_source
_[local]_alternative_name_source_id
_[local]_alternative_name_value
1 mineral AMCSD 0000831 "Ferro-axinite"
2 mineral AMCSD 0000832 "Axinite-(Fe)"
_database_code_amcsd 0000831
