#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011952.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_9011952
loop_
_publ_author_name
'Giacovazzo, C.'
'Scordari, F.'
'Todisco, A.'
'Menchetti, S.'
_publ_section_title
;
 Crystal structure model for metavoltine from Sierra Gorda
 Locality: Sierra Gorda, Chile
;
_journal_name_full
'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_page_first              155
_journal_page_last               166
_journal_volume                  23
_journal_year                    1976
_chemical_formula_sum            'Cu0.3 Fe6.6 H36 K2 Na6 O68 S12 Zn0.1'
_chemical_name_mineral           Metavoltine
_space_group_IT_number           143
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   9.575
_cell_length_b                   9.575
_cell_length_c                   18.17
_cell_volume                     1442.657
_[local]_cod_data_source_file    11628.cif
_[local]_cod_data_source_block   global
_[local]_cod_chemical_formula_sum_orig 'K2 Na6 Fe6.6 Cu.3 Zn.1 S12 O68 H36'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,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
K1 0.66667 0.33333 0.27500 1.00000 0.05193
K2 0.00000 0.00000 0.81900 1.00000 -0.00127
Na1 0.00000 0.00000 0.02900 1.00000 0.01267
Na2 0.66667 0.33333 0.05800 1.00000 0.00329
Na3 0.16000 0.23000 0.51000 1.00000 0.04053
Na4 0.33333 0.66667 0.54400 1.00000 0.10639
Fe2+3 0.33333 0.66667 0.03200 0.60000 0.00127
Cu3 0.33333 0.66667 0.03200 0.30000 0.00127
Zn3 0.33333 0.66667 0.03200 0.10000 0.00127
Fe3+1 0.16500 0.21200 0.26600 1.00000 0.00633
Fe3+2 0.48800 0.10200 0.80200 1.00000 0.01646
S1 0.32000 0.08400 0.15400 1.00000 0.00633
S2 0.31200 0.06900 0.38000 1.00000 0.00887
S3 0.33000 0.26200 0.69500 1.00000 0.01520
S4 0.37300 0.27900 0.92800 1.00000 -0.00127
O1 0.00000 0.00000 0.24200 1.00000 0.10005
O2 0.05000 0.31000 0.21300 1.00000 -0.03420
O3 0.07800 0.24700 0.36200 1.00000 -0.02406
Wat4 0.33900 0.44700 0.26600 1.00000 0.02026
O5 0.26000 0.19000 0.17600 1.00000 0.01646
O6 0.32400 0.19300 0.33200 1.00000 -0.00887
O7 0.20100 0.22600 0.93700 1.00000 -0.03926
O8 0.24900 0.00200 0.08000 1.00000 0.03420
O9 0.49500 0.17200 0.15000 1.00000 0.01267
O10 0.31000 0.11000 0.46100 1.00000 0.02913
O11 0.45000 0.04500 0.36400 1.00000 0.00507
O12 0.45000 0.32000 0.99900 1.00000 -0.01013
Wat13 0.16200 0.48300 0.97000 1.00000 0.00633
Wat14 0.35200 0.50800 0.10000 1.00000 0.03420
O15 0.17000 0.24000 0.69200 1.00000 0.05573
O16 0.33400 0.13400 0.74200 1.00000 0.00887
O17 0.38500 0.14200 0.89000 1.00000 0.04179
O18 0.38300 0.25400 0.62000 1.00000 0.05446
O19 0.43500 0.41000 0.87600 1.00000 0.04686
O20 0.43600 0.41300 0.73000 1.00000 0.01773
Wat21 0.56000 0.69000 0.80000 1.00000 -0.00253
O22 0.66667 0.33333 0.80500 1.00000 0.00253
Wat23 0.32300 0.47000 0.59100 1.00000 ?
Wat24 0.09700 0.41400 0.46000 1.00000 0.09879
_cod_database_code 9011952