#------------------------------------------------------------------------------
#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009267.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_9009267
loop_
_publ_author_name
'Burzlaff, H.'
_publ_section_title
;
 Die struktur des heidornit Ca3Na2Cl(SO4)2B5O8(OH)2
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  1967
_journal_year                    1967
_chemical_formula_sum            'B5 Ca3 Cl H2 Na2 O18 S2'
_chemical_name_mineral           Heidornite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.5
_cell_angle_gamma                90
_cell_length_a                   10.21
_cell_length_b                   7.84
_cell_length_c                   18.79
_cell_formula_units_Z            4
_cell_volume                     1501.266
_database_code_amcsd             0014732
_exptl_crystal_density_diffrn    2.698
_cod_original_cell_volume        1501.267
_cod_original_formula_sum        'Ca3 Na2 Cl S2 O18 B5 H2'
_cod_database_code               9009267
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-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
Ca1 0.00000 0.39330 0.25000 0.00393
Ca2 0.41000 0.24250 0.40308 0.00595
Na 0.15640 0.27810 0.07700 0.01963
Cl 0.00000 0.00000 0.00000 0.01292
S 0.13710 0.47790 0.42205 0.00595
O11 0.01290 0.45370 0.37570 0.01672
O12 0.14070 0.35310 0.47950 0.02014
O13 0.25030 0.45550 0.37800 0.01963
O14 0.13500 0.65340 0.45020 0.01646
B1 0.33480 0.48660 0.18290 0.00760
B2 0.26200 0.23140 0.25040 0.00633
B3 0.50000 0.30540 0.25000 0.01127
O21 0.15520 0.14190 0.27170 0.01077
O22 0.22780 0.37160 0.20980 0.00849
O23 0.46160 0.40040 0.18450 0.00912
O24 0.38990 0.18930 0.27060 0.00975
O25 0.27990 0.53550 0.11160 0.00975
H 0.19340 0.01670 0.44650 0.00912
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014732
