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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/9/00/12/9001256.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_9001256
loop_
_publ_author_name
'Grice, J. D.'
'Dunn, P. J.'
_publ_section_title
;Sclarite, a new mineral from Franklin, New Jersey, with essential
 octahedrally and tetrahedrally coordinated zinc: Description and structure
 refinement
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1355
_journal_page_last               1359
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'C2 H10 O16 Zn7'
_chemical_name_mineral           Sclarite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.490
_cell_angle_gamma                90
_cell_length_a                   16.110
_cell_length_b                   5.432
_cell_length_c                   15.041
_cell_formula_units_Z            4
_cell_volume                     1310.193
_database_code_amcsd             0001284
_exptl_crystal_density_diffrn    3.791
_cod_original_formula_sum        'Zn7 C2 O16 H10'
_cod_database_code               9001256
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,-y,z
1/2+x,1/2-y,1/2+z
1/2-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
-x,1/2-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
Zn1 0.40970 0.25460 0.27960 ?
Zn2 0.18510 0.26970 0.19800 ?
Zn3 0.03860 0.24600 0.36150 ?
Zn4 0.25000 0.28550 0.00000 ?
C 0.37570 0.41850 0.47700 ?
O1 0.07400 0.24910 0.49330 ?
O2 0.47590 0.09450 0.17520 ?
O3 0.11970 0.08120 0.29010 ?
O4 0.06750 0.43410 0.14450 ?
O5 0.24420 0.47020 0.10640 ?
O6 0.34570 0.07040 0.03140 ?
O7 0.35180 0.43060 0.39240 ?
O8 0.29900 0.08480 0.22380 ?
H26 0.44000 0.16000 0.12600 0.04000
H35 0.16400 0.06000 0.34200 0.04000
H41 0.07000 0.47200 0.07800 0.04000
H57 0.28500 0.11200 0.41000 0.04000
H86 0.31300 0.04800 0.16200 0.04000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001284
