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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/36/9013634.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_9013634
loop_
_publ_author_name
'Grey, I. E.'
'Mumme, W. G.'
'Mills, S. J.'
'Birch, W. D.'
'Wilson, N. C.'
_publ_section_title
;
 The crystal chemical role of Zn in alunite-type minerals:
 Structure refinements for kintoreite and zincian kintoreite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              676
_journal_page_last               683
_journal_paper_doi               10.2138/am.2009.3083
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source
'Schone Aussicht mine, near Dernbach, Germany'
_chemical_formula_sum            'Fe3 H6 O14 P2 Pb'
_chemical_name_mineral           Kintoreite
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.2963
_cell_length_b                   7.2963
_cell_length_c                   16.8491
_cell_volume                     776.806
_database_code_amcsd             0004931
_exptl_crystal_density_diffrn    4.276
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Pb Fe3 P2 O14 H6'
_cod_database_code               9013634
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
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
y,x,-z
2/3+y,1/3+x,1/3-z
1/3+y,2/3+x,2/3-z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-x,-x+y,-z
2/3-x,1/3-x+y,1/3-z
1/3-x,2/3-x+y,2/3-z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
x-y,-y,-z
2/3+x-y,1/3-y,1/3-z
1/3+x-y,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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Pb 0.05370 0.00000 0.00000 0.16667 0.01960
Fe 0.50000 0.00000 0.50000 1.00000 0.00940
P 0.00000 0.00000 0.31480 1.00000 0.00880
O1 0.00000 0.00000 0.59540 1.00000 0.01350
O2 0.21930 -0.21930 -0.05160 1.00000 0.01730
O3 0.12720 -0.12720 0.13240 1.00000 0.00930
H 0.18400 -0.18400 0.10000 1.00000 0.03000