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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/9/01/19/9011927.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_9011927
loop_
_publ_author_name
'Tjy, C. T. L.'
'Pobedimskaya, E. A.'
'Fundamenskii, V. S.'
'Nadezhina, T. N.'
'Khomyakov, A. P.'
_publ_section_title
;
 The crystal structure of barentsite
 Note: y(O1) corrected
;
_journal_name_full               'Doklady Akademii Nauk SSSR'
_journal_page_first              699
_journal_page_last               704
_journal_volume                  273
_journal_year                    1983
_chemical_formula_sum            'C4 H2 Al F4 Na7 O12'
_chemical_name_mineral           Barentsite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.50
_cell_angle_beta                 97.33
_cell_angle_gamma                119.32
_cell_length_a                   6.472
_cell_length_b                   6.735
_cell_length_c                   8.806
_cell_formula_units_Z            1
_cell_volume                     329.430
_database_code_amcsd             0012474
_exptl_crystal_density_diffrn    2.550
_cod_original_formula_sum        'Na7 Al H2 C4 O12 F4'
_cod_database_code               9011927
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1 0.00000 0.00000 0.00000 ?
Na2 0.50000 0.50000 0.00000 ?
Na3 0.50000 0.00000 0.00000 ?
Na4 0.72594 0.38587 0.35730 ?
Na5 0.77860 0.12001 0.64502 ?
Al 0.00000 0.50000 0.00000 ?
H 0.20840 0.22190 0.51390 0.00127
C1 0.28907 0.11140 0.70073 ?
C2 0.20352 0.38800 0.28539 ?
O1 0.35206 -0.00777 0.62662 ?
O2 0.20770 0.23336 0.61985 ?
O3 0.29366 0.13085 0.84371 ?
O4 0.28515 0.25854 0.33757 ?
O5 0.17493 0.39169 0.13584 ?
O6 0.15343 0.50495 0.37421 ?
F1 0.75409 0.39462 0.10792 ?
F2 0.85005 0.21556 0.89472 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012474
