#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/21/9002178.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_9002178
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 #32008
;
_journal_name_full               'American Mineralogist'
_journal_page_first              922
_journal_page_last               928
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum
;Al5.439 B3 Ca0.368 F0.495 Fe1.158 H3.02 K0.029 Li0.018 Mg2.292 Mn0.012
 Na0.471 O30.505 Si6 Ti0.033
;
_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                   15.965
_cell_length_b                   15.965
_cell_length_c                   7.199
_cell_volume                     1589.061
_exptl_crystal_density_diffrn    3.128
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
;Ca.368 Na.471 K.029 Al5.439 Mg2.292 Fe1.158 Ti.033 Li.018 Mn.012 Si6 B3
 O30.505 F.495 H3.02
;
_cod_database_code               9002178
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 0.36800 Ca 0
NaX 0.00000 0.00000 0.25000 0.47100 Na 0
KX 0.00000 0.00000 0.25000 0.02900 K 0
AlY 0.27140 0.54280 0.32230 0.11700 Al 0
MgY 0.27140 0.54280 0.32230 0.46000 Mg 0
FeY 0.27140 0.54280 0.32230 0.38600 Fe 0
TiY 0.27140 0.54280 0.32230 0.01100 Ti 0
LiY 0.27140 0.54280 0.32230 0.00600 Li 0
MnY 0.27140 0.54280 0.32230 0.00400 Mn 0
AlZ 0.29804 0.26164 0.63460 0.84800 Al 0
MgZ 0.29804 0.26164 0.63460 0.15200 Mg 0
SiT 0.19175 0.18997 0.02230 1.00000 Si 0
B 0.11020 0.22040 0.47450 1.00000 B 0
O1 0.00000 0.00000 0.80010 0.48500 O 0
O-H1 0.00000 0.00000 0.80010 0.02000 O 1
F1 0.00000 0.00000 0.80010 0.49500 F 0
O2 0.06090 0.12180 0.50050 1.00000 O 0
O-H3 0.26780 0.13390 0.53380 1.00000 O 1
O4 0.09220 0.18440 0.09310 1.00000 O 0
O5 0.18350 0.09175 0.11330 1.00000 O 0
O6 0.19600 0.18660 0.79970 1.00000 O 0
O7 0.28470 0.28460 0.10270 1.00000 O 0
O8 0.20970 0.27020 0.46390 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
;
2023-05-18T11:37:11+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:
'OH1' -> 'O-H1'
'OH3' -> 'O-H3'
;
