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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/9/01/13/9011379.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_9011379
loop_
_publ_author_name
'Schultz, A. J.'
'Carlin, R. L.'
_publ_section_title
;
 Single-crystal pulsed neutron diffraction structure of the antiferromagnet
 K2[FeCl5(H2O)] with and without applied pressure
 Sample: P = .1 MPa
 Sample: T = 15 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              43
_journal_page_last               47
_journal_paper_doi               10.1107/S0108768194008438
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl5 Fe H2 K2 O'
_chemical_name_mineral           Erythrosiderite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.452
_cell_length_b                   9.631
_cell_length_c                   7.003
_cell_formula_units_Z            4
_cell_volume                     907.282
_database_code_amcsd             0010299
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      15
_exptl_crystal_density_diffrn    2.411
_cod_original_formula_sum        'K2 Fe Cl5 O H2'
_cod_database_code               9011379
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
K 0.00890 0.00790 0.00970 0.00040 -0.00140 0.00030
Fe 0.00620 0.00430 0.00610 0.00000 0.00100 0.00000
Cl1 0.00700 0.00870 0.00670 0.00000 -0.00140 0.00000
Cl2 0.00530 0.00690 0.00680 0.00000 0.00100 0.00000
Cl3 0.00680 0.00770 0.00820 0.00000 -0.00140 0.00000
Cl4 0.00770 0.00530 0.00950 0.00010 0.00200 0.00040
O 0.01020 0.00710 0.01320 0.00000 0.00670 0.00000
H 0.03500 0.01700 0.03300 0.00300 0.00700 -0.00760
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K 0.35380 0.00230 0.85400
Fe 0.11410 0.25000 0.80610
Cl1 0.21860 0.25000 0.07850
Cl2 0.25250 0.25000 0.60430
Cl3 0.00620 0.25000 0.53260
Cl4 0.10447 0.00376 0.81410
O -0.00880 0.25000 0.98390
H -0.03500 0.33140 0.04410
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010299
