#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/70/9017090.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_9017090
loop_
_publ_author_name
'Peterson, K. M.'
'Heaney, P. J.'
'Post, J. E.'
'Eng, P. J.'
_publ_section_title
;
 A refined monoclinic structure for a variety of "hydrohematite"
 Note: T = 38 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              570
_journal_page_last               579
_journal_volume                  100
_journal_year                    2015
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Fe1.946 O3'
_chemical_name_mineral           Hydrohematite
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.666
_cell_angle_gamma                90
_cell_length_a                   7.3951
_cell_length_b                   5.0117
_cell_length_c                   5.4417
_cell_formula_units_Z            4
_cell_volume                     200.695
_database_code_amcsd             0020338
_diffrn_ambient_temperature      311.15
_exptl_crystal_density_diffrn    5.185
_cod_data_source_file            inputs/fixed/downloads/05/05811.cif
_cod_data_source_block           05811
_cod_database_code               9017090
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,-y,z
+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-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
Fe 0.35890 -0.00430 0.29440 0.97300 0.00400
O1 0.41170 0.85790 0.63270 1.00000 0.00700
O2 0.25000 0.18300 0.00000 1.00000 0.00700
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020338
