#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/20/9012000.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_9012000
loop_
_publ_author_name
'Hashimoto, S.'
'Forster, K.'
'Moss, S. C.'
_publ_section_title
;
 Structure refinement of an FeCl3 crystal using a thin plate sample
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              173
_journal_page_last               180
_journal_paper_doi               10.1107/S0021889888013913
_journal_volume                  22
_journal_year                    1988
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cl3 Fe'
_chemical_name_mineral           Molysite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.0650
_cell_length_b                   6.0650
_cell_length_c                   17.420
_cell_formula_units_Z            6
_cell_volume                     554.933
_database_code_amcsd             0012857
_exptl_crystal_density_diffrn    2.912
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Fe Cl3'
_cod_database_code               9012000
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Fe 0.02216 0.02216 0.01520 0.01108 0.00000 0.00000
Cl 0.02026 0.02026 0.01963 0.01013 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe 0.00000 0.00000 0.33333
Cl 0.35800 0.00000 0.07800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0012857
