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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/13/9011394.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_9011394
loop_
_publ_author_name
'Yang, H.'
'Li, C.'
'Jenkins, R. A.'
'Downs, R. T.'
'Costin, G.'
_publ_section_title
;
 Kolbeckite, ScPO4*2H2O, isomorphous with metavariscite
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i91
_journal_page_last               i92
_journal_paper_doi               10.1107/S0108270107038036
_journal_volume                  63
_journal_year                    2007
_chemical_compound_source        'Hot Springs County, Arkansas, USA'
_chemical_formula_sum            'Al0.01 Fe0.02 H4 O6 P Sc0.94 V0.03'
_chemical_name_mineral           Kolbeckite
_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                 90.502
_cell_angle_gamma                90
_cell_length_a                   5.4258
_cell_length_b                   10.2027
_cell_length_c                   8.9074
_cell_formula_units_Z            4
_cell_volume                     493.075
_database_code_amcsd             0010338
_exptl_crystal_density_diffrn    2.373
_cod_original_formula_sum        '(Sc.94 V.03 Fe.02 Al.01) P O6 H4'
_cod_database_code               9011394
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Sc 0.41180 0.33384 0.29797 0.94000 0.01235
V 0.41180 0.33384 0.29797 0.03000 0.01235
Fe 0.41180 0.33384 0.29797 0.02000 0.01235
Al 0.41180 0.33384 0.29797 0.01000 0.01235
P -0.08648 0.15360 0.17938 1.00000 0.01197
O1 0.16573 0.18718 0.24833 1.00000 0.02099
O2 -0.10604 0.20645 0.02028 1.00000 0.02537
O3 -0.28691 0.21526 0.27535 1.00000 0.01868
O4 -0.11366 0.00430 0.18163 1.00000 0.01702
O5 0.10392 0.46097 0.29539 1.00000 0.04840
O6 0.43332 0.36350 0.05529 1.00000 0.03985
H1 -0.02758 0.46121 0.28771 1.00000 0.02066
H2 0.15760 0.53565 0.27518 1.00000 0.05383
H3 0.31004 0.32961 -0.01456 1.00000 0.04282
H4 0.34954 0.40089 0.06978 1.00000 0.00001
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010338
