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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/9/00/11/9001105.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_9001105
loop_
_publ_author_name
'Hughes, J. M.'
'Starkey, S. J.'
'Malinconico, M. L.'
'Malinconico, L. L.'
_publ_section_title
;
 Lyonsite, Cu3Fe4(VO4)6, a new fumarolic sublimate from Izalco
 volcano, El Salvador: Descriptive mineralogy and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1000
_journal_page_last               1005
_journal_volume                  72
_journal_year                    1987
_chemical_formula_sum            'Cu1.59 Fe2 O12 V3'
_chemical_name_mineral           Lyonsite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.296
_cell_length_b                   17.207
_cell_length_c                   4.910
_cell_volume                     869.872
_database_code_amcsd             0001127
_exptl_crystal_density_diffrn    4.257
_cod_original_formula_sum        'Cu1.59 Fe2 V3 O12'
_cod_database_code               9001105
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-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
Cu1 0.00913 0.00960 0.08671 0.00000 0.00000 0.01113
Cu2 0.01176 0.02265 0.01600 0.00000 0.00000 -0.01669
Fe 0.00730 0.00510 0.00537 0.00063 -0.00051 -0.00086
V1 0.01396 0.01230 0.01014 0.00000 0.00000 0.00257
V2 0.01026 0.01005 0.00892 0.00350 -0.00051 -0.00043
O1 0.01772 0.01050 0.01588 0.00269 0.00256 0.00257
O2 0.01396 0.01350 0.01099 -0.00449 -0.00512 -0.00770
O3 0.02363 0.01950 0.01343 0.00000 0.00000 -0.00428
O4 0.02739 0.01500 0.01343 -0.00808 0.01024 -0.00728
O5 0.01343 0.01350 0.01343 0.00269 0.00256 0.00556
O6 0.01772 0.02250 0.01466 0.00000 0.00000 0.00428
O7 0.01826 0.01500 0.01466 0.00987 0.00512 -0.00428
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu1 0.75000 0.74970 0.90800 0.59000
Cu2 0.25000 0.82189 0.21130 1.00000
Fe 0.42409 0.97289 0.24760 1.00000
V1 0.25000 0.05727 -0.22930 1.00000
V2 0.47160 0.84431 0.72080 1.00000
O1 0.61290 0.79590 0.65850 1.00000
O2 0.38590 0.87390 0.42450 1.00000
O3 0.25000 0.99400 0.05300 1.00000
O4 0.38490 0.03580 0.57470 1.00000
O5 0.50540 0.92720 0.91300 1.00000
O6 0.75000 0.65310 0.65600 1.00000
O7 0.37660 0.79170 -0.07380 1.00000