#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/01/19/9011911.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_9011911
loop_
_publ_author_name
'Rastsvetaeva, R. K.'
'Rekhlova, O. Y.'
'Andrianov, V. I.'
'Malinovskii, Y. A.'
_publ_section_title
;
 Crystal structure of hsianghualite
;
_journal_name_full               'Soviet Physics Doklady'
_journal_page_first              11
_journal_page_last               13
_journal_volume                  36
_journal_year                    1991
_chemical_compound_source        China
_chemical_formula_sum            'Be3 Ca3 F2 Li2 O12 Si3'
_chemical_name_mineral           Hsianghualite
_space_group_IT_number           199
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.864
_cell_length_b                   12.864
_cell_length_c                   12.864
_cell_formula_units_Z            8
_cell_volume                     2128.767
_database_code_amcsd             0015620
_exptl_crystal_density_diffrn    2.967
_cod_original_formula_sum        'Li2 Ca3 Be3 Si3 O12 F2'
_cod_database_code               9011911
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-z,-x,1/2+y
-z,1/2-x,+y
-z,1/2+x,1/2-y
1/2-z,+x,-y
1/2+z,1/2-x,-y
+z,-x,1/2-y
z,x,y
1/2+z,1/2+x,1/2+y
1/2+y,1/2-z,-x
+y,-z,1/2-x
1/2-y,-z,1/2+x
-y,1/2-z,+x
-y,1/2+z,1/2-x
1/2-y,+z,-x
y,z,x
1/2+y,1/2+z,1/2+x
-x,1/2+y,1/2-z
1/2-x,+y,-z
1/2+x,1/2-y,-z
+x,-y,1/2-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Li1 0.47690 0.47690 0.47690 0.02406
Li2 0.22960 0.22960 0.22960 0.03293
Ca1 0.08630 0.00000 0.25000 0.02318
Ca2 0.50000 0.25000 0.34450 0.02394
Be 0.37080 0.32960 0.09350 0.02406
Si 0.12390 0.15530 0.42030 0.02115
O1 0.10340 0.39340 0.01210 0.02292
O2 0.06740 0.38240 0.20770 0.02254
O3 0.35840 0.14950 0.26200 0.02356
O4 0.36700 0.18240 0.45730 0.02406
F1 0.39540 0.39540 0.39540 0.02786
F2 0.14540 0.14540 0.14540 0.02660
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015620
