#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/34/9013405.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_9013405
loop_
_publ_author_name
'Mi, J. X.'
'Wang, C. X.'
'Wei, Z. B.'
'Chen, F. J.'
'Xu, C. Y.'
'Mao, S. Y.'
_publ_section_title
;
 K2Fe[H(HPO4)2]F2
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i143
_journal_page_last               i145
_journal_paper_doi               10.1107/S1600536805020635
_journal_volume                  61
_journal_year                    2005
_chemical_compound_source        Synthetic
_chemical_formula_structural     K2Fe[H(HPO4)2]F2
_chemical_formula_sum            'F2 Fe H4 K2 O8 P2'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.845
_cell_angle_gamma                90
_cell_length_a                   4.7586
_cell_length_b                   8.2530
_cell_length_c                   10.758
_cell_formula_units_Z            2
_cell_volume                     421.975
_database_code_amcsd             0010453
_exptl_crystal_density_diffrn    2.881
_cod_original_formula_sum        'Fe P2 K2 F2 O8 H4'
_cod_database_code               9013405
_amcsd_formula_title             K2Fe[H(HPO4)2]F2
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-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
Fe 0.50000 0.00000 0.00000
P 0.98546 0.75976 0.91368
K 0.50465 0.10069 0.33248
F 0.32270 0.09144 0.85181
O1 0.24450 0.80846 0.98918
O2 0.76820 0.88937 0.89246
O3 0.84890 0.61110 0.96974
O4 0.09460 0.70800 0.78368
H1 -0.02800 0.65720 0.73830
H2 0.94600 0.52610 0.99380
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010453
