#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/10/2311062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2311062
loop_
_publ_author_name
'Ito, T.'
'Sadanaga, R.'
_publ_section_title
;
 A Fourier analysis of the structure of tourmaline
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              385
_journal_page_last               390
_journal_volume                  4
_journal_year                    1951
_chemical_formula_sum
'Al7.8 B3 Ca0.125 Fe0.1 H3 Li Mn0.1 Na0.875 O31 Si6'
_chemical_name_systematic
;
(Na.875 Ca.125) (Li Al2) (Al5.8 Fe.1 Mn.1) (B O3)3 (Si6 O18) O (O H)3
;
_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
_cell_length_b                   16
_cell_length_c                   7.17
_cell_volume                     1589.607
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Ito_ACCRA9_1951_1793.cif
_cod_data_source_block           H3Al7.8B3Ca0.125Fe0.1Li1Mn0.1Na0.875O31Si6
_cod_original_formula_sum
'H3 Al7.8 B3 Ca0.125 Fe0.1 Li1 Mn0.1 Na0.875 O31 Si6'
_cod_database_code               2311062
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O6 O-2 0.26 0.21 0.64 1 0.0
Fe1 Fe+2 0.27 0.297 0.48 0.0165 0.0
O8 O-2 0.125 0.25 0.61 1 0.0
Al2 Al+3 0.27 0.297 0.48 0.9667 0.0
Al1 Al+3 0.0625 0.125 0.46 0.67 0.0
B1 B+3 0.208 0.104 0.63 1 0.0
O3 O-2 0.094 0.188 0 1 0.0
O5 O-2 0.11 0.055 0.61 1 0.0
Mn1 Mn+2 0.27 0.297 0.48 0.0165 0.0
Na1 Na+1 0 0 0.95 0.875 0.0
Ca1 Ca+2 0 0 0.95 0.125 0.0
O7 O-2 0 0 0.32 1 0.0
Li1 Li+1 0.0625 0.125 0.46 0.33 0.0
Si1 Si+4 0.188 0.188 0.079 1 0.0
O4 O-2 0.188 0.188 0.32 1 0.0
O1 O-2 0.28 0.28 0 1 0.0
O2 O-2 0.188 0.094 0 1 0.0
