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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/09/9000964.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_9000964
loop_
_publ_author_name
'Engelhardt, L. M.'
'Hall, S. R.'
'White, A. H.'
_publ_section_title
;Crystal Structure of kambaldaite, Na2Ni8(CO3)6(OH)6(H2O)6 Note: U(1,2) for Na
 and for Ni2 has been altered to match symmetry constraints
;
_journal_name_full               'American Mineralogist'
_journal_page_first              423
_journal_page_last               427
_journal_volume                  70
_journal_year                    1985
_chemical_formula_sum            'C3 H9 Na Ni4 O15'
_chemical_name_mineral           Kambaldaite
_space_group_IT_number           173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.340
_cell_length_b                   10.340
_cell_length_c                   6.097
_cell_formula_units_Z            2
_cell_volume                     564.531
_database_code_amcsd             0000983
_exptl_crystal_density_diffrn    3.194
_cod_original_formula_sum        'Na Ni4 C3 O15 H9'
_cod_database_code               9000964
loop_
_space_group_symop_operation_xyz
x,y,z
x-y,x,1/2+z
-y,x-y,z
-x,-y,1/2+z
-x+y,-x,z
y,-x+y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.00000 0.00000 0.37450 ?
Ni1 0.51260 -0.00190 0.25000 ?
Ni2 0.66667 0.33333 0.63740 ?
C 0.77960 0.21720 0.00800 ?
O1 0.73240 0.13860 0.18010 ?
O2 0.70150 0.18360 -0.17050 ?
O3 0.91290 0.33430 0.00700 ?
O4 0.51880 0.13770 0.48730 ?
H1 0.46700 0.15900 0.43300 0.01500
O5 0.09980 0.19480 0.12330 ?
H2 0.08100 0.23700 0.10700 0.02200
H3 0.17000 0.23400 0.17900 0.02200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000983
