#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014392.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_9014392
loop_
_publ_author_name
'Ribar, B.'
'Divjakovic, V.'
'Herak, R.'
'Prelesnik, B.'
_publ_section_title
;
 A new crystal structure study of Ca(NO3)2*(H2O)
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1546
_journal_page_last               1548
_journal_paper_doi               10.1107/S0567740873004929
_journal_volume                  29
_journal_year                    1973
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca N2 O10'
_chemical_name_mineral           Nitrocalcite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.6
_cell_angle_gamma                90
_cell_length_a                   6.277
_cell_length_b                   9.157
_cell_length_c                   14.484
_cell_formula_units_Z            4
_cell_volume                     823.158
_database_code_amcsd             0018699
_exptl_crystal_density_diffrn    1.840
_cod_original_formula_sum        'Ca O10 N2'
_cod_database_code               9014392
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Ca 0.03950 0.08970 0.36690 0
O1 0.02190 0.21340 0.67390 0
O2 0.08170 0.12130 0.54150 0
O3 0.11240 0.35560 0.56540 0
O4 0.02390 0.23090 0.21330 0
O5 0.11370 0.13430 0.08650 0
O6 0.15800 0.01530 0.21810 0
O7 0.18130 0.46350 0.78140 2
O8 0.12430 0.46390 0.08530 2
O9 0.31500 0.27910 0.39650 2
O10 0.30900 0.19610 0.88490 2
N1 0.07200 0.23300 0.59360 0
N2 0.09870 0.12920 0.17020 0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018699
