#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/46/1534627.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_1534627
loop_
_publ_author_name
'Schmid, S.'
'Senker, J.'
'Schnick, W.'
_publ_section_title
;
 High-temperature synthesis, single-crystal X-ray structure determination
 and solid-state NMR investigations of Ba7 (Si O4) (B O3)3 C N and Sr7 (Si
 O4) (B O3)3 C N
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              221
_journal_page_last               228
_journal_volume                  174
_journal_year                    2003
_chemical_formula_sum            'C B3 N O13 Si Sr7'
_chemical_name_systematic        'Sr7 (Si O4) (B O3)3 (C N)'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.813
_cell_length_b                   10.813
_cell_length_c                   6.952
_cell_volume                     703.935
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Schmid_JSSCBI_2003_900.cif
_cod_data_source_block           C1B3N1O13Si1Sr7
_cod_original_cell_volume        703.9354
_cod_original_formula_sum        'C1 B3 N1 O13 Si1 Sr7'
_cod_database_code               1534627
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x-y,x,z+1/2
-y,x-y,z
-x,-y,z+1/2
-x+y,-x,z
y,-x+y,z+1/2
y,x,z+1/2
-x+y,y,z
-x,-x+y,z+1/2
-y,-x,z
x-y,-y,z+1/2
x,x-y,z
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
B1 B+3 0.8153 0.1847 0.127 1 0.0
Si1 Si+4 0.3333 0.6667 0.0774 1 0.0
Sr2 Sr+2 0.52403 0.47597 0.34576 1 0.0
N1 N-1 0 0 0 1 0.0
O3 O-2 0.8465 0.1536 0.312 1 0.0
Sr1 Sr+2 0.14465 0.85535 0.18595 1 0.0
C1 C 0 0 0 1 0.0
O2 O-2 0.396 0.089 0.0528 1 0.0
O4 O-2 0.3333 0.6667 0.844 1 0.0
O1 O-2 0.184 0.547 0.159 0.5 0.0
Sr3 Sr+2 0.3333 0.6667 0.48393 1 0.0
