#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/21/9002177.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_9002177
loop_
_publ_author_name
'Bloodaxe, E. S.'
'Hughes, J. M.'
'Dyar, M. D.'
'Grew, E. S.'
'Guidotti, C. V.'
_publ_section_title
;
 Linking structure and chemistry in the schorl-dravite series
 Sample Ru-T18-92
;
_journal_name_full               'American Mineralogist'
_journal_page_first              922
_journal_page_last               928
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum
;Al6.318 B3 Ca0.061 Cr0.006 F0.331 Fe0.789 H2.682 K0.031 Li0.006 Mg1.734
 Mn0.006 Na0.626 O30.669 Si6 Ti0.123 V0.009
;
_chemical_name_mineral           Dravite
_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_formula_units_Z            3
_cell_length_a                   15.945
_cell_length_b                   15.945
_cell_length_c                   7.169
_cell_volume                     1578.477
_exptl_crystal_density_diffrn    3.100
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
;Ca.061 Na.626 K.031 Al6.318 Mg1.734 Fe.789 Ti.123 V.009 Li.006 Cr.006 Mn.006
 Si6 B3 O30.669 F.331 H2.682
;
_cod_database_code               9002177
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_type_symbol
_atom_site_attached_hydrogens
CaX 0.00000 0.00000 0.25000 0.06100 Ca 0
NaX 0.00000 0.00000 0.25000 0.62600 Na 0
KX 0.00000 0.00000 0.25000 0.03100 K 0
AlY 0.27103 0.54206 0.31510 0.31800 Al 0
MgY 0.27103 0.54206 0.31510 0.36600 Mg 0
FeY 0.27103 0.54206 0.31510 0.26300 Fe 0
TiY 0.27103 0.54206 0.31510 0.04100 Ti 0
VY 0.27103 0.54206 0.31510 0.00300 V 0
LiY 0.27103 0.54206 0.31510 0.00200 Li 0
CrY 0.27103 0.54206 0.31510 0.00200 Cr 0
MnY 0.27103 0.54206 0.31510 0.00200 Mn 0
AlZ 0.29813 0.26163 0.63000 0.89400 Al 0
MgZ 0.29813 0.26163 0.63000 0.10600 Mg 0
SiT 0.19181 0.18982 0.01880 1.00000 Si 0
B 0.11020 0.22040 0.47330 1.00000 B 0
O1 0.00000 0.00000 0.79540 0.66900 O 0
F1 0.00000 0.00000 0.79540 0.33100 F 0
O2 0.06143 0.12286 0.50410 1.00000 O 0
O3 0.26600 0.13300 0.52830 0.10600 O 0
O-H3 0.26600 0.13300 0.52830 0.89400 O 1
O4 0.09310 0.18620 0.08880 1.00000 O 0
O5 0.18590 0.09295 0.11060 1.00000 O 0
O6 0.19660 0.18640 0.79470 1.00000 O 0
O7 0.28510 0.28540 0.09790 1.00000 O 0
O8 0.20970 0.27050 0.45960 1.00000 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:37:10+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:20:10+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH3' -> 'O-H3'
;
