#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/30/9003057.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_9003057
loop_
_publ_author_name
'Artioli, G.'
'Geiger, C. A.'
'Dapiaggi, M.'
_publ_section_title
;
 The crystal chemistry of julgoldite-Fe3+ from Bombay, India, studied using
 synchrotron X-ray powder diffraction and 57Fe Mossbauer spectroscopy
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1084
_journal_page_last               1090
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Al0.312 Ca2 Fe2.688 H4 O14 Si3'
_chemical_name_mineral           Julgoldite-(Fe3+)
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-A 2y'
_symmetry_space_group_name_H-M   'A 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.498
_cell_angle_gamma                90
_cell_length_a                   8.8879
_cell_length_b                   6.0580
_cell_length_c                   19.3321
_cell_formula_units_Z            4
_cell_volume                     1031.996
_database_code_amcsd             0003146
_exptl_crystal_density_diffrn    3.546
_cod_original_formula_sum        'Ca2 Fe2.688 Al.312 Si3 O14 H4'
_cod_database_code               9003057
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
x,-y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2-y,1/2-z
-x,y,-z
-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
Ca(1) 0.25800 0.50000 0.33920 1.00000 0.01700
Ca(2) 0.18190 0.50000 0.15340 1.00000 0.01700
FeX 0.50000 0.25000 0.25000 0.68800 0.01200
AlX 0.50000 0.25000 0.25000 0.31200 0.01200
FeY 0.25320 0.25000 0.49560 1.00000 0.01200
Si(1) 0.04900 0.00000 0.09770 1.00000 0.00600
Si(2) 0.16800 0.00000 0.24790 1.00000 0.00600
Si(3) 0.46800 0.00000 0.40400 1.00000 0.00600
O(1) 0.13200 0.23300 0.07930 1.00000 0.01300
O(2) 0.26900 0.22400 0.24580 1.00000 0.01300
O(3) 0.37000 0.22800 0.41020 1.00000 0.01300
O(4) 0.12300 0.50000 0.44300 1.00000 0.01300
O-H(5) 0.11600 0.00000 0.45200 1.00000 0.01300
O(6) 0.37300 0.50000 0.04300 1.00000 0.01300
O-H(7) 0.38800 0.00000 0.03500 1.00000 0.01300
O(8) 0.03800 0.00000 0.18110 1.00000 0.01300
O(9) 0.46400 0.50000 0.17180 1.00000 0.01300
O-H(10) 0.07000 0.00000 0.31380 1.00000 0.01300
O-H(11) 0.50900 0.50000 0.32200 1.00000 0.01300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003146
