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#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/08/9000861.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_9000861
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
'Ghose, S.'
_publ_section_title
;
 Hyalotekite, a complex lead borosilicate: Its crystal structure and the
 lone-pair effect of Pb(II)
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1012
_journal_page_last               1020
_journal_volume                  67
_journal_year                    1982
_chemical_formula_sum            'B2 Ba2.838 Be0.38 Ca2 F O28 Pb1.162 Si9.62'
_chemical_name_mineral           Hyalotekite
_space_group_IT_number           2
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M   'I -1'
_cell_angle_alpha                90.43
_cell_angle_beta                 90.02
_cell_angle_gamma                90.16
_cell_length_a                   11.310
_cell_length_b                   10.955
_cell_length_c                   10.317
_cell_formula_units_Z            2
_cell_volume                     1278.246
_database_code_amcsd             0000880
_exptl_crystal_density_diffrn    3.827
_cod_original_formula_sum        'Pb1.162 Ba2.838 Ca2 Si9.62 Be.38 B2 O28 F'
_cod_database_code               9000861
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb1 0.15430 0.17260 0.00430 0.29000
Ba1 0.18780 0.19240 0.01090 0.71000
Pb2 0.84600 0.17190 0.00460 0.29100
Ba2 0.80970 0.19270 0.01050 0.70900
Ca1 0.99960 0.00310 0.22890 1.00000
Si1 0.31720 0.49950 0.00010 0.81000
Be 0.31720 0.49950 0.00010 0.19000
Si2 0.19360 0.52670 0.24820 1.00000
Si3 0.80610 0.52740 0.24800 1.00000
Si4 0.99940 0.32220 0.26260 1.00000
Si5 0.00020 0.72240 0.28250 1.00000
B 0.49990 0.33670 0.03050 1.00000
O1 0.88450 0.63850 0.30680 1.00000
O2 0.88330 0.40430 0.23140 1.00000
O3 0.11590 0.40310 0.23250 1.00000
O4 0.11580 0.63850 0.30620 1.00000
O5 0.23280 0.56850 0.10350 1.00000
O6 0.76660 0.57000 0.10310 1.00000
O7 0.60780 0.40540 0.07910 1.00000
O8 0.39350 0.40440 0.07960 1.00000
O9 0.50200 0.21260 0.08680 1.00000
O10 0.49940 0.66600 0.11330 1.00000
O11 0.00070 0.78360 0.14280 1.00000
O12 0.99880 0.20820 0.16570 1.00000
O13 0.30200 0.50750 0.34240 1.00000
O14 0.69730 0.50830 0.34220 1.00000
F 0.00000 0.00000 0.00000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000880
