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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/53/9005379.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_9005379
loop_
_publ_author_name
'Berlepsch, P.'
'Armbruster, T.'
'Brugger, J.'
'Bykova, E. Y.'
'Kartashov, P. M.'
_publ_section_title
;
 The crystal structure of vergasovaite Cu3O[(Mo,S)O4SO4],
 and its relation to synthetic Cu3O[MoO4]2
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              101
_journal_page_last               110
_journal_volume                  11
_journal_year                    1999
_chemical_formula_sum            'Cu3 Mo0.742 O9 S1.258'
_chemical_name_mineral           Vergasovaite
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.421
_cell_length_b                   6.754
_cell_length_c                   13.624
_cell_formula_units_Z            4
_cell_volume                     682.854
_database_code_amcsd             0006764
_exptl_crystal_density_diffrn    4.340
_cod_original_formula_sum        'Cu3 Mo.742 S1.258 O9'
_cod_database_code               9005379
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-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
Cu1 0.00000 0.00000 0.50000 1.00000 0.02052
Cu2 0.83670 -0.25000 0.34104 1.00000 0.02875
Cu3 0.67310 -0.25000 0.55569 1.00000 0.02900
Mo1 0.74740 0.25000 0.31217 0.74200 0.01938
S1 0.74740 0.25000 0.31217 0.25800 0.01938
S2 0.33550 -0.25000 0.39800 1.00000 0.02495
O1 0.89200 -0.25000 0.47940 1.00000 0.01874
O2 0.77380 -0.25000 0.20330 1.00000 0.05573
O3 0.53360 -0.25000 0.40750 1.00000 0.05066
O4 0.26250 -0.07270 0.44700 1.00000 0.03331
O5 0.86650 0.04050 0.34660 1.00000 0.03318
O6 0.70310 0.25000 0.19150 1.00000 0.04686
O7 0.54560 0.25000 0.37380 1.00000 0.04306
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006764
