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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/40/8104088.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_8104088
loop_
_publ_author_name
'Padeste, C.'
'Schmalle, H.W.'
'Oswald, H.R.'
_publ_section_title
;
 Crystal structure of calcium hydroxide nitrate hydrate and its
 superstructure in relation to cadmium hydroxide nitrate hydrate
;
_journal_name_full
'Zeitschrift fuer Kristallographie (149,1979-)'
_journal_page_first              35
_journal_page_last               46
_journal_volume                  200
_journal_year                    1992
_chemical_formula_sum            'Ca H3 N O5'
_chemical_name_systematic        'Ca (O H) N O3 (H2 O)'
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   13.958
_cell_length_b                   8.817
_cell_length_c                   14.402
_cell_volume                     1772.421
_citation_journal_id_ASTM        ZEKRDZ
_cod_data_source_file            Padeste_ZEKRDZ_1992_38.cif
_cod_data_source_block           H3Ca1N1O5
_cod_original_formula_sum        'H3 Ca1 N1 O5'
_cod_database_code               8104088
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-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-1/2
-x-1/2,y-1/2,z
x,-y-1/2,z-1/2
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
Ca2 Ca+2 0.2315 0.51366 0.69807 1 0.0
N1 N+5 0.4128 0.2615 0.4432 1 0.0
O3 O-2 0.3215 0.2797 0.4526 1 0.0
O10 O-2 0.1556 0.3875 0.574 1 0.0
O6 O-2 0.3195 0.2782 0.7024 1 0.0
O7 O-2 0.1638 0.3853 0.3143 1 0.0
H2 H+1 0.1637 0.2622 0.319 1 0.0
N2 N+5 0.4065 0.2697 0.6914 1 0.0
H1 H+1 0.1007 0.4099 0.3104 1 0.0
Ca1 Ca+2 0.22805 0.51183 0.44622 1 0.0
O5 O-2 0.4563 0.3827 0.68 1 0.0
O2 O-2 0.463 0.3736 0.4469 1 0.0
H5 H+1 0.0963 0.3963 0.572 1 0.0
O9 O-2 0.3219 0.6094 0.5711 1 0.0
H6 H+1 0.1701 0.2467 0.5792 1 0.0
H3 H+1 0.3976 0.5866 0.3367 1 0.0
O1 O-2 0.4405 0.1289 0.4386 1 0.0
H4 H+1 0.3831 0.5657 0.5758 1 0.0
O4 O-2 0.4439 0.1411 0.6856 1 0.0
O8 O-2 0.331 0.6018 0.3294 1 0.0
