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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/61/9016174.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_9016174
loop_
_publ_author_name
'Grice, J. D.'
'Ercit, T. S.'
_publ_section_title
;
 Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula
 Sample: Schorl 2672
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              245
_journal_page_last               266
_journal_volume                  165
_journal_year                    1993
_chemical_compound_source
'Silver Crater, Hastings Co., Ontario, Canada'
_chemical_formula_sum
'Al3.42 B3 Ca0.01 Fe3.828 H3.6 Mg1.269 Na0.99 O31 Si6 Ti0.402 V0.021'
_chemical_name_mineral           Schorl
_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                   16.073
_cell_length_b                   16.073
_cell_length_c                   7.306
_cell_volume                     1634.573
_database_code_amcsd             0018784
_exptl_crystal_density_diffrn    3.294
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'(Na.99 Ca.01) Fe3.828 Mg1.269 V.021 Al3.42 Ti.402 Si6 B3 O31 H3.6'
_cod_database_code               9016174
loop_
_space_group_symop_operation_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 0.23010 0.99000 0.02670
CaX 0.00000 0.00000 0.23010 0.01000 0.02670
Fe2Y 0.12356 0.06178 0.63534 0.75600 0.00900
MgY 0.12356 0.06178 0.63534 0.23700 0.00900
VY 0.12356 0.06178 0.63534 0.00700 0.00900
AlZ 0.29853 0.26198 0.61195 0.57000 0.00610
Fe3Z 0.29853 0.26198 0.61195 0.26000 0.00610
MgZ 0.29853 0.26198 0.61195 0.09300 0.00610
TiZ 0.29853 0.26198 0.61195 0.06700 0.00610
SiT 0.19081 0.18917 0.00000 1.00000 0.00640
B 0.11010 0.22020 0.45540 1.00000 0.00920
O1 0.00000 0.00000 0.78000 1.00000 0.02020
O2 0.06145 0.12290 0.48440 1.00000 0.01080
O3 0.26580 0.13290 0.51220 1.00000 0.01380
O4 0.09252 0.18504 0.06860 1.00000 0.01130
O5 0.18348 0.09174 0.08750 1.00000 0.01100
O6 0.19557 0.18640 0.78060 1.00000 0.01010
O7 0.28323 0.28328 0.07830 1.00000 0.01090
O8 0.20850 0.26960 0.44220 1.00000 0.01240
H1 0.00000 0.00000 0.65500 0.60000 0.01000
H3 0.25400 0.12700 0.41600 1.00000 0.01000