#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/50/1525005.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_1525005
loop_
_publ_author_name
'Nuber, B.'
'Schmetzer, K.'
_publ_section_title
;
 Die Gitterposition des Cr(+3) im Turmalin: Strukturverfeinerung eines
 Cr-reichen Mg-Al-Turmalin
;
_journal_name_full
;
Neues Jahrbuch fuer Mineralogie. Abhandlungen (Band-Nr) (1950-)
;
_journal_page_first              184
_journal_page_last               197
_journal_volume                  137
_journal_year                    1979
_chemical_formula_sum
'Al3.92 B3 Ca0.16 Cr2.18 H4 Mg2.8 Na0.84 O31 Si6'
_chemical_name_systematic
;
Na0.84 Ca0.16 Mg2.80 Cr2.18 Al3.92 (B O3)3 (O H)4 (Si6 O18)
;
_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                   15.997
_cell_length_b                   15.997
_cell_length_c                   7.287
_cell_volume                     1614.940
_citation_journal_id_ASTM        NJMIAK
_cod_data_source_file            Nuber_NJMIAK_1979_300.cif
_cod_data_source_block           H4Al3.92B3Ca0.16Cr2.18Mg2.8Na0.84O31Si6
_cod_original_cell_volume        1614.94
_cod_original_formula_sum
'H4 Al3.92 B3 Ca0.16 Cr2.18 Mg2.8 Na0.84 O31 Si6'
_cod_database_code               1525005
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
Ca1 Ca+2 0 0 0.8576 0.16 0.0
Si1 Si+4 0.1893 0.1908 0.0903 1 0.0
O6 O-2 0.1839 0.1938 0.3104 1 0.0
O4 O-2 -0.0932 0.0932 0.0194 1 0.0
O7 O-2 0.2841 0.2846 0.0138 1 0.0
Cr1 Cr+2 0.0623 -0.0623 0.4527 0.43 0.0
Cr2 Cr+2 0.262 0.298 0.479 0.148 0.0
Al1 Al+3 0.262 0.298 0.479 0.654 0.0
O2 O-2 -0.0608 0.0608 0.6031 1 0.0
Mg1 Mg+2 0.0623 -0.0623 0.4527 0.57 0.0
Na1 Na+1 0 0 0.8576 0.84 0.0
O3 O-2 0.1299 -0.1299 0.5813 1 0.0
Mg2 Mg+2 0.262 0.298 0.479 0.198 0.0
O8 O-2 0.2685 0.2083 0.6506 1 0.0
O5 O-2 0.0916 -0.0916 -0.0006 1 0.0
O1 O-2 0 0 0.3201 1 0.0
B1 B+3 -0.1097 0.1097 0.6355 1 0.0
