#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/52/1525221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1525221
loop_
_publ_author_name
'Schmetzer, K.'
'Nuber, B.'
'Abraham, K.'
_publ_section_title
;
 Zur Kristallchemie magnesium-reicher Turmaline
;
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-)
;
_journal_page_first              93
_journal_page_last               112
_journal_volume                  136
_journal_year                    1979
_chemical_formula_sum            'Al6.36 B3 Ca0.27 H3.5 Mg2.64 Na0.65 O31 Si6'
_chemical_name_systematic
;
Na0.65 Ca0.27 Mg2.64 Al6.36 (B O3)3 (Si6 O18) O0.5 (O H)3.5
;
_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                   15.923
_cell_length_b                   15.923
_cell_length_c                   7.201
_cell_volume                     1581.151
_citation_journal_id_ASTM        NJMIAK
_cod_data_source_file            Schmetzer_NJMIAK_1979_337.cif
_cod_data_source_block           H3.5Al6.36B3Ca0.27Mg2.64Na0.65O31Si6
_cod_original_formula_sum        'H3.5 Al6.36 B3 Ca0.27 Mg2.64 Na0.65 O31 Si6'
_cod_database_code               1525221
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
O7 O-2 0.2842 0.2851 0.0111 1 0.0
Ca1 Ca+2 0 0 0.8576 0.27 0.0
O2 O-2 -0.0607 0.0607 0.6051 1 0.0
Al2 Al+3 0.2617 0.2978 0.479 1 0.0
Mg1 Mg+2 0.0625 -0.0625 0.4581 0.88 0.0
Al1 Al+3 0.0625 -0.0625 0.4581 0.12 0.0
Na1 Na+1 0 0 0.8576 0.65 0.0
O3 O-2 0.1326 -0.1326 0.5774 1 0.0
Si1 Si+4 0.1899 0.1919 0.0907 1 0.0
O6 O-2 0.1859 0.1959 0.3114 1 0.0
B1 B+3 -0.1096 0.1096 0.6349 1 0.0
O5 O-2 0.0916 -0.0916 -0.0011 1 0.0
O8 O-2 0.2699 0.2093 0.6485 1 0.0
O1 O-2 0 0 0.3175 1 0.0
O4 O-2 -0.0933 0.0933 0.0204 1 0.0
