#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/73/9017381.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_9017381
loop_
_publ_author_name
'Christensen, A. N.'
'Lehmann, M. S.'
'Convert, P.'
_publ_section_title
;
 Deuteration of crystalline hydroxides.
 Hydrogen bonds of gamma-AlOO(H,D) and gamma-FeOO(H,D)
;
_journal_name_full               'Acta Chemica Scandinavica A'
_journal_page_first              303
_journal_page_last               308
_journal_volume                  36
_journal_year                    1982
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe H2 O2'
_chemical_name_mineral           Lepidocrocite
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.070
_cell_length_b                   12.53
_cell_length_c                   3.876
_cell_formula_units_Z            4
_cell_volume                     149.098
_database_code_amcsd             0020687
_exptl_crystal_density_diffrn    4.003
_cod_data_source_file            inputs/fixed/downloads/14/14134.cif
_cod_data_source_block           14134
_cod_original_formula_sum        'Fe O2 H2'
_cod_database_code               9017381
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,y,z
1/2-x,1/2+y,z
x,-y,-z
1/2+x,1/2-y,-z
x,y,1/2-z
1/2+x,1/2+y,1/2-z
-x,-y,1/2+z
1/2-x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe 0.00000 -0.31370 0.25000 0.00849
O1 0.00000 0.28420 0.25000 0.00849
O2 0.00000 0.07240 0.25000 0.00849
H 0.50000 0.51430 0.36630 0.00849
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020687
