#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/43/9014384.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_9014384
loop_
_publ_author_name
'Yang, H.'
'Downs, R. T.'
'Evans, S. H.'
'Pinch, W. W.'
_publ_section_title
;
 Scottyite, the natural analog of synthetic BaCu2Si2O7,
 a new mineral from the Wessels mine, Kalahari Manganese Fields, South Africa
;
_journal_name_full               'American Mineralogist'
_journal_page_first              478
_journal_page_last               484
_journal_paper_doi               10.2138/am.2013.4326
_journal_volume                  98
_journal_year                    2013
_chemical_compound_source
'Wessels mine, Kalahari Manganese Fields, South Africa'
_chemical_formula_sum            'Ba Cu2 O7 Si2'
_chemical_name_mineral           Scottyite
_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                   6.8556
_cell_length_b                   13.1725
_cell_length_c                   6.8901
_cell_formula_units_Z            4
_cell_volume                     622.213
_database_code_amcsd             0019774
_exptl_crystal_density_diffrn    4.618
_cod_original_formula_sum        'Ba Cu2 Si2 O7'
_cod_database_code               9014384
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_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
Ba 0.00890 0.01080 0.00950 0.00000 -0.00080 0.00000
Cu 0.00890 0.00570 0.00680 0.00140 -0.00230 -0.00080
Si 0.00660 0.00470 0.00570 0.00039 0.00040 0.00000
O1 0.00840 0.00570 0.01200 0.00000 -0.00040 0.00000
O2 0.01220 0.00680 0.01220 0.00220 -0.00530 -0.00030
O3 0.01520 0.00980 0.00830 0.00480 -0.00310 -0.00170
O4 0.01050 0.00760 0.00530 -0.00220 0.00070 -0.00100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.01303 0.25000 0.45688 0.00970
Cu 0.27762 0.00417 0.20631 0.00714
Si 0.49765 0.13406 0.52716 0.00570
O1 0.40440 0.25000 0.51670 0.00870
O2 0.17250 0.13370 0.13060 0.01040
O3 0.55900 0.11210 0.74860 0.01110
O4 0.31730 0.05960 0.46580 0.00780
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019774
