#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004173.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_9004173
loop_
_publ_author_name
'Hawthorne, F. C.'
_publ_section_title
;
 The crystal structure of mandarinoite, Fe2Se3O9.6H2O
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              475
_journal_page_last               480
_journal_volume                  22
_journal_year                    1984
_chemical_formula_sum            'Fe2 H11 O15 Se3'
_chemical_name_mineral           Mandarinoite
_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                 98.26
_cell_angle_gamma                90
_cell_length_a                   16.810
_cell_length_b                   7.880
_cell_length_c                   10.019
_cell_formula_units_Z            4
_cell_volume                     1313.377
_database_code_amcsd             0005198
_exptl_crystal_density_diffrn    3.033
_cod_original_formula_sum        'Se3 Fe2 O15 H11'
_cod_database_code               9004173
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
_atom_site_U_iso_or_equiv
Se1 0.98140 0.04020 0.31570 ?
Se2 0.22320 0.72780 0.72960 ?
Se3 0.52770 0.48190 0.81330 ?
Fe1 0.39920 0.74470 0.91050 ?
Fe2 0.90560 0.24080 0.04620 ?
O1 0.98040 0.21320 0.41650 ?
O2 0.07780 -0.02880 0.36780 ?
O3 0.99930 0.13720 0.17150 ?
O4 0.31440 -0.17650 0.76620 ?
O5 0.19160 -0.16860 0.57930 ?
O6 0.16880 -0.16020 0.82910 ?
O7 0.52060 0.38550 0.66060 ?
O8 0.43010 0.54830 0.80120 ?
O9 0.47770 0.68410 0.07740 ?
O10 0.31620 -0.42750 0.96680 ?
O11 0.35600 -0.07590 0.03220 ?
O12 0.88570 0.00730 -0.04820 ?
O13 0.64010 0.76010 0.07390 ?
O14 0.25250 0.31290 0.20050 ?
O15 0.17790 0.24160 0.42830 ?
H1 0.27000 0.56000 0.93000 0.01267
H2 0.35000 0.49000 0.97000 0.01267
H3 0.39000 0.92000 0.12000 0.01267
H4 0.37000 -0.01000 0.99000 0.01267
H5 0.06000 -0.05000 0.06000 0.01267
H6 0.11000 0.13000 0.05000 0.01267
H7 0.41000 0.28000 0.41000 0.01267
H8 0.23000 0.20000 0.57000 0.01267
H9 0.28000 0.39000 0.19000 0.01267
H10 0.15000 0.10000 0.37000 0.01267
H11 0.18000 0.31000 0.35000 0.01267
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005198
