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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/24/9012401.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_9012401
loop_
_publ_author_name
'Giester, G.'
'Lengauer, C. L.'
'Rieck, B.'
_publ_section_title
;
 The crystal structure of nesquehonite, MgCO3*3H2O, from Lavrion, Greece
;
_journal_name_full               'Mineralogy and Petrology'
_journal_page_first              153
_journal_page_last               163
_journal_paper_doi               10.1007/s007100070001
_journal_volume                  70
_journal_year                    2000
_chemical_compound_source        'Sounion, Lavrion mining district, Greece'
_chemical_formula_sum            'C H6 Mg O6'
_chemical_name_mineral           Nesquehonite
_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                 90.41
_cell_angle_gamma                90
_cell_length_a                   7.701
_cell_length_b                   5.365
_cell_length_c                   12.126
_cell_formula_units_Z            4
_cell_volume                     500.983
_database_code_amcsd             0014644
_exptl_crystal_density_diffrn    1.834
_cod_original_formula_sum        'Mg C O6 H6'
_cod_database_code               9012401
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg 0.02320 0.01210 0.01400 -0.00004 0.00040 -0.00021
C 0.02150 0.01410 0.01520 0.00090 0.00040 -0.00060
O1 0.02450 0.02890 0.03080 -0.00700 0.00460 0.00540
O2 0.02330 0.05350 0.02370 0.00560 -0.00210 0.00010
O3 0.04760 0.01250 0.01880 0.00120 0.00050 -0.00070
O4 0.03510 0.01480 0.01390 -0.00080 0.00120 -0.00050
O5 0.03270 0.01460 0.01410 0.00110 0.00110 0.00200
O6 0.05080 0.03930 0.02460 0.00030 0.00240 -0.00200
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mg 0.25174 0.08904 0.14970 0.01641
C 0.24400 0.13800 0.40863 0.01690
O1 0.52293 0.09240 0.15188 0.02800
O2 0.98342 0.09480 0.14742 0.03350
O3 0.25980 0.41104 0.06205 0.02630
O4 0.24401 0.20669 0.30691 0.02130
O5 0.25136 0.81644 0.02004 0.02050
O6 0.28030 0.34980 0.83840 0.03820
H1 0.58200 0.15300 0.10000 0.04300
H2 0.57500 -0.03300 0.15800 0.06700
H3 0.92000 0.15500 0.09300 0.04700
H4 0.92500 0.11400 0.20600 0.03900
H5 0.17700 0.31300 0.82900 0.04000
H6 0.27300 0.37800 0.90400 0.06300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014644