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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/15/9001517.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9001517
loop_
_publ_author_name
'Grice, J. D.'
'Ercit, T. S.'
'Hawthorne, F. C.'
_publ_section_title
;
 Povondraite, a redefinition of the tourmaline ferridravite
 Note: Atomic parameters updated by Grice on 11/20/2001.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              433
_journal_page_last               436
_journal_volume                  78
_journal_year                    1993
_chemical_formula_sum            'B3 Fe9 H1.998 Na O31 Si6'
_chemical_name_mineral           Povondraite
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   16.186
_cell_length_b                   16.186
_cell_length_c                   7.444
_cell_formula_units_Z            3
_cell_volume                     1688.947
_exptl_crystal_density_diffrn    3.612
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'Na Fe9 B3 Si6 O31 H1.998'
_cod_database_code               9001517
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
NaX 0.00000 0.00000 0.22770 1.00000 ?
FeY 0.12240 0.06120 0.64290 1.00000 ?
FeZ 0.29870 0.26270 0.61240 1.00000 ?
B 0.10970 0.21940 0.45580 1.00000 ?
Si 0.18920 0.18760 0.00000 1.00000 ?
O1 0.00000 0.00000 0.77180 1.00000 ?
O2 0.06100 0.12200 0.49050 1.00000 ?
O3 0.25780 0.12890 0.51230 1.00000 ?
O4 0.09240 0.18480 0.06920 1.00000 ?
O5 0.18260 0.09130 0.08660 1.00000 ?
O6 0.19220 0.18290 0.78380 1.00000 ?
O7 0.28110 0.28130 0.07540 1.00000 ?
O8 0.20700 0.26790 0.44200 1.00000 ?
H3 0.24110 0.12050 0.40270 0.66600 0.02000
