#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/28/9002824.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_9002824
loop_
_publ_author_name
'Camara, F.'
'Ottolini, L.'
'Hawthorne, F. C.'
_publ_section_title
;
 Crystal chemistry of three tourmalines by SREF, EMPA and SIMS
 Sample: Crystal 1 from Madagascar
 Note: intermediate between feruvite and schorl
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1437
_journal_page_last               1442
_journal_volume                  87
_journal_year                    2000
_chemical_formula_sum
'Al4.56 B3 Ca0.48 F0.18 Fe2.04 H6.18 K0.01 Mg2.19 Na0.49 O30.82 Si6 Ti0.21'
_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_formula_units_Z            3
_cell_length_a                   16.017
_cell_length_b                   16.017
_cell_length_c                   7.256
_cell_volume                     1612.094
_exptl_crystal_density_diffrn    3.198
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Ca.48 K.01 Na.49 Mg2.19 Ti.21 Fe2.04 Al4.56 Si6 B3 O30.82 F.18 H6.18'
_cod_database_code               9002824
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
CaX 0.00000 0.00000 0.84890 0.48000 ? Ca 0
KX 0.00000 0.00000 0.84890 0.01000 ? K 0
NaX 0.00000 0.00000 0.84890 0.49000 ? Na 0
MgY 0.06160 0.93840 0.43670 0.45000 ? Mg 0
TiY 0.06160 0.93840 0.43670 0.07000 ? Ti 0
FeY 0.06160 0.93840 0.43670 0.48000 ? Fe 0
AlZ 0.26190 0.29830 0.46110 0.76000 ? Al 0
FeZ 0.26190 0.29830 0.46110 0.10000 ? Fe 0
MgZ 0.26190 0.29830 0.46110 0.14000 ? Mg 0
Si 0.18980 0.19150 0.07320 1.00000 ? Si 0
B 0.88980 0.11020 0.62010 1.00000 ? B 0
O1 0.00000 0.00000 0.29460 0.64000 ? O 0
O-H1 0.00000 0.00000 0.29460 0.18000 ? O 1
F1 0.00000 0.00000 0.29460 0.18000 ? F 0
O2 0.93930 0.06070 0.59550 1.00000 ? O 0
O-H3 0.13310 0.86690 0.56110 1.00000 ? O 1
O4 0.90780 0.09220 0.00190 1.00000 ? O 0
O5 0.09090 0.90910 0.98300 1.00000 ? O 0
O6 0.18660 0.19540 0.29350 1.00000 ? O 0
O7 0.28370 0.28420 0.99330 1.00000 ? O 0
O8 0.26980 0.20900 0.63130 1.00000 ? O 0
H3 0.13290 0.86710 0.67800 1.00000 0.01700 H 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:48:17+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
;
2024-08-02T12:20:23+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH1' -> 'O-H1'
'OH3' -> 'O-H3'
;
