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#$Date: 2018-07-04 06:20:46 +0300 (Wed, 04 Jul 2018) $
#$Revision: 208816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/47/2104745.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2104745
loop_
_publ_author_name
'Elliot, Alexander Dean'
_publ_section_title
;
 Structure of pyrrhotite 5C (Fe₉S₁₀)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     Na0.25Fe1.6Al6.89Si6O18(BO3)3(OH)4
_chemical_formula_sum
'Al6.89 B3 Fe1.6 Li0.22 Mg0.05 Mn0.24 Na0.25 O31 Si6'
_chemical_formula_weight         993.856
_chemical_name_mineral           Foitite
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.9607(30)
_cell_length_b                   15.9607(30)
_cell_length_c                   7.1900(22)
_cell_volume                     1586.2(6)
_exptl_absorpt_coefficient_mu    3.1150(15)
_exptl_crystal_density_diffrn    3.1213(15)
_pd_block_id                     2010-05-13T00:31|Foitite|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and Gaussian 
component convolutions
Foitite Phase
    CS_L(csfoitite, 50.00000`_4.49413_LIMIT_MIN_50 
    min =50; max =1000;)
;
_refine_ls_R_I_factor            0.01414
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca2)_Foitite
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-04

 Moving _atom_site_aniso_U_* data items from the _atom_site loop to the
 _atom_site_aniso loop and adding the _atom_site_aniso_label data item.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_cell_volume        1586.22(76)
_cod_original_formula_sum
'Al6.89 B3 Fe1.60 Li0.22 Mg0.05 Mn0.24 Na0.25 O31 Si6'
_cod_database_code               2104745
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+y, -x, z'
3 '-x+y, y, z'
4 '-x+y+1/3, -x-1/3, z-1/3'
5 '-x+y+1/3, y-1/3, z-1/3'
6 '-x+y-1/3, -x+1/3, z+1/3'
7 '-x+y-1/3, y+1/3, z+1/3'
8 '-y, -x, z'
9 '-y, x-y, z'
10 '-y+1/3, -x-1/3, z-1/3'
11 '-y+1/3, x-y-1/3, z-1/3'
12 '-y-1/3, -x+1/3, z+1/3'
13 '-y-1/3, x-y+1/3, z+1/3'
14 'x, x-y, z'
15 'x+1/3, y-1/3, z-1/3'
16 'x+1/3, x-y-1/3, z-1/3'
17 'x-1/3, y+1/3, z+1/3'
18 'x-1/3, x-y+1/3, z+1/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na+1 3 0 0 0.8408 0.25
Al1 Al+3 9 0.06223 0.93777 0.4485 0.3333
Fe1 Fe+2 9 0.06223 0.93777 0.4485 0.4967
Mn Mn+2 9 0.06223 0.93777 0.4485 0.08
Mg Mg+2 9 0.06223 0.93777 0.4485 0.0167
Li Li+1 9 0.06223 0.93777 0.4485 0.0733
Al2 Al+3 18 0.26151 0.29827 0.4623 0.9817
Fe2 Fe+3 18 0.26151 0.29827 0.4623 0.0183
Si Si+4 18 0.18988 0.19193 0.073 1
B B 9 0.88981 0.11019 0.6177 1
O1 O-2 3 0 0 0.2931 1
O2 O-2 9 0.93776 0.06224 0.5853 1
O3 O-2 9 0.13427 0.86573 0.5649 1
O4 O-2 9 0.90631 0.09369 0.0058 1
O5 O-2 9 0.09452 0.90548 -0.0179 1
O6 O-2 18 0.18786 0.19831 0.2977 1
O7 O-2 18 0.28601 0.28512 -0.0066 1
O8 O-2 18 0.27138 0.21049 0.6319 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al3+ 13.084 0.070 'Default dataset used by TOPAS R3'
B B 5.002 0.0010 'Default dataset used by TOPAS R3'
Fe Fe2+ 26.368 1.116 'Default dataset used by TOPAS R3'
Li Li+ 3.000 0.000078 'Default dataset used by TOPAS R3'
Mg Mg2+ 12.067 0.052 'Default dataset used by TOPAS R3'
Mn Mn2+ 25.373 0.965 'Default dataset used by TOPAS R3'
Na Na+ 11.049 0.034 'Default dataset used by TOPAS R3'
O O2- 8.016 0.0086 'Default dataset used by TOPAS R3'
Si Si4+ 14.088 0.095 'Default dataset used by TOPAS R3'
loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
_citation_journal_id_ISSN
; Foitite, ((Fe2+)2 (Al,Fe3+)) Al6 Si6 O18 (B O3)3 (OH)4, a new alkali-
deficient tourmaline: description and crystal structure
;
1299 1303 1993
;
;
;
;
;
;
