#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016377.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_9016377
loop_
_publ_author_name
'Vignola, P.'
'Hatert, F.'
'Bersani, D.'
'Diella, V.'
'Gentile, P.'
'Risplendente, A.'
_publ_section_title
;
 Chukhrovite-(Ca), Ca4.5Al2(SO4)F13*12H2O, a new mineral species from
 the Val Cavallizza Pb-Zn-(Ag) mine, Cuasso al Monte, Varese province, Italy
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1069
_journal_page_last               1076
_journal_paper_doi               10.1127/0935-1221/2012/0024-2247
_journal_volume                  24
_journal_year                    2012
_chemical_compound_source
'Val Cavallizza mine, Cuasso al Monte, Varese province, Italy'
_chemical_formula_sum            'Al2 Ca4.33 F13 Fe0.03 H24 Na0.12 O16 S'
_chemical_name_mineral           Chukhrovite-(Ca)
_space_group_IT_number           203
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   16.749
_cell_length_b                   16.749
_cell_length_c                   16.749
_cell_volume                     4698.580
_database_code_amcsd             0019596
_exptl_crystal_density_diffrn    2.237
_cod_original_cell_volume        4698.581
_cod_original_sg_symbol_H-M      'F d 3'
_cod_original_formula_sum        'Ca4.33 Na.12 Fe.03 Al2 S F13 O16 H24'
_cod_database_code               9016377
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
1/4+z,1/4+x,-y
1/4+z,3/4+x,1/2-y
3/4+z,1/4+x,1/2-y
3/4+z,3/4+x,-y
1/4+z,-x,1/4+y
1/4+z,1/2-x,3/4+y
3/4+z,-x,3/4+y
3/4+z,1/2-x,1/4+y
-z,1/4+x,1/4+y
-z,3/4+x,3/4+y
1/2-z,1/4+x,3/4+y
1/2-z,3/4+x,1/4+y
-z,-x,-y
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
y,3/4-z,3/4-x
y,1/4-z,1/4-x
1/2+y,3/4-z,1/4-x
1/2+y,1/4-z,3/4-x
3/4-y,3/4-z,x
3/4-y,1/4-z,1/2+x
1/4-y,3/4-z,1/2+x
1/4-y,1/4-z,x
3/4-y,z,3/4-x
3/4-y,1/2+z,1/4-x
1/4-y,z,1/4-x
1/4-y,1/2+z,3/4-x
y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4+x,-y,3/4+z
3/4+x,1/2-y,1/4+z
-x,1/4+y,1/4+z
-x,3/4+y,3/4+z
1/2-x,1/4+y,3/4+z
1/2-x,3/4+y,1/4+z
1/4+x,1/4+y,-z
1/4+x,3/4+y,1/2-z
3/4+x,1/4+y,1/2-z
3/4+x,3/4+y,-z
-x,-y,-z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
3/4-z,3/4-x,y
3/4-z,1/4-x,1/2+y
1/4-z,3/4-x,1/2+y
1/4-z,1/4-x,y
3/4-z,x,3/4-y
3/4-z,1/2+x,1/4-y
1/4-z,x,1/4-y
1/4-z,1/2+x,3/4-y
z,3/4-x,3/4-y
z,1/4-x,1/4-y
1/2+z,3/4-x,1/4-y
1/2+z,1/4-x,3/4-y
z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
-y,1/4+z,1/4+x
-y,3/4+z,3/4+x
1/2-y,1/4+z,3/4+x
1/2-y,3/4+z,1/4+x
1/4+y,1/4+z,-x
1/4+y,3/4+z,1/2-x
3/4+y,1/4+z,1/2-x
3/4+y,3/4+z,-x
1/4+y,-z,1/4+x
1/4+y,1/2-z,3/4+x
3/4+y,-z,3/4+x
3/4+y,1/2-z,1/4+x
-y,-z,-x
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/2+y,3/4-z
x,3/4-y,3/4-z
x,1/4-y,1/4-z
1/2+x,3/4-y,1/4-z
1/2+x,1/4-y,3/4-z
3/4-x,3/4-y,z
3/4-x,1/4-y,1/2+z
1/4-x,3/4-y,1/2+z
1/4-x,1/4-y,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
Ca1 0.02050 0.02050 0.02050 -0.00190 -0.00190 -0.00190
Ca2 0.06000 0.04100 0.06000 -0.00400 0.00000 0.00000
Na2 0.06000 0.04100 0.06000 -0.00400 0.00000 0.00000
Fe2 0.06000 0.04100 0.06000 -0.00400 0.00000 0.00000
Al 0.01740 0.01740 0.01740 -0.00310 -0.00310 -0.00310
S 0.02690 0.02690 0.02690 0.00000 0.00000 0.00000
F1 0.01700 0.01700 0.01700 0.00000 0.00000 0.00000
F2 0.03000 0.02400 0.03300 -0.00310 -0.00210 0.01040
O 0.03100 0.03100 0.03100 -0.00200 -0.00200 -0.00200
Owat 0.03400 0.05500 0.03100 -0.01800 -0.00200 0.00200
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
Ca1 0.29285 0.29285 0.29285 1.00000 0.02050
Ca2 -0.12500 0.37500 0.60300 0.05500 0.05200
Na2 -0.12500 0.37500 0.60300 0.02000 0.05200
Fe2 -0.12500 0.37500 0.60300 0.00500 0.05200
Al 0.50000 0.50000 0.50000 1.00000 0.01740
S 0.12500 0.12500 0.12500 1.00000 0.02690
F1 0.37500 0.37500 0.37500 1.00000 0.01700
F2 0.21970 0.34000 0.44940 1.00000 0.02900
O 0.07400 0.07400 0.07400 1.00000 0.03100
Owat 0.15560 0.24360 0.30710 1.00000 0.04010
H1 0.13200 0.21300 0.27600 1.00000 0.08000
H2 0.15100 0.21300 0.35000 1.00000 0.09000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019596