#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/08/9010807.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_9010807
loop_
_publ_author_name
'Schwendtner, K.'
'Kolitsch, U.'
_publ_section_title
;Two new structure types: KFe3(AsO4)2(HAsO4)2 and K(H2O)M3+(H1.5AsO4)2(H2AsO4)
 (M3+ = Fe, Ga, In) - synthesis, crystal structure and spectroscopy
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              399
_journal_page_last               409
_journal_paper_doi               10.1127/0935-1221/2007/0019-1726
_journal_volume                  19
_journal_year                    2007
_chemical_formula_structural     K(H2O)Fe(H1.5AsO4)2(H2AsO4)
_chemical_formula_sum            'As3 Fe H7 K O13'
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.86
_cell_angle_gamma                90
_cell_length_a                   4.700
_cell_length_b                   8.712
_cell_length_c                   13.828
_cell_formula_units_Z            2
_cell_volume                     564.171
_database_code_amcsd             0007221
_exptl_crystal_density_diffrn    3.148
_cod_original_formula_sum        'K O13 Fe As3 H7'
_cod_database_code               9010807
_amcsd_formula_title             K(H2O)Fe(H1.5AsO4)2(H2AsO4)
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,1/2-z
1/2+x,-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
K 0.61830 0.99480 0.00910 0.50000 0.04690
O7 0.75000 0.34740 0.25000 1.00000 0.02480
Fe 0.75000 0.77744 0.25000 1.00000 0.01630
As1 0.20590 0.65359 0.10111 1.00000 0.01445
As2 0.25000 0.03815 0.25000 1.00000 0.01560
O1 -0.02350 0.61610 0.18400 1.00000 0.01800
O2 0.47260 0.77550 0.13270 1.00000 0.01780
O3 0.32650 0.48320 0.06360 1.00000 0.02340
O4 0.04110 0.74570 0.00170 1.00000 0.02640
O5 -0.02000 0.94400 0.19160 1.00000 0.01780
O6 0.13280 0.15580 0.33810 1.00000 0.02630
H1 0.00800 0.23000 0.32200 1.00000 0.03500
H2 -0.05800 0.66800 -0.02600 1.00000 0.02600
H3 0.82270 0.41360 0.20720 1.00000 0.06000
H4 0.45780 0.50490 0.02800 0.50000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0007221
