#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002247.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_9002247
loop_
_publ_author_name
'Barbier, J.'
'Grew, E. S.'
'Moore, P. B.'
'Su, S.-C.'
_publ_section_title
;
 Khmaralite, a new beryllium-bearing mineral related to sapphirine:
 A superstructure resulting from partial ordering of Be, Al and Si on
 tetrahedral sites
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1650
_journal_page_last               1660
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum            'Al14.27 Be1.47 Fe1.99 Mg5.47 O40 Si4.8'
_chemical_name_mineral           Khmaralite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.115
_cell_length_b                   14.371
_cell_length_c                   11.254
_cell_volume                     2605.977
_database_code_amcsd             0002331
_exptl_crystal_density_diffrn    3.612
_cod_original_formula_sum        'Fe1.99 Al14.27 Mg5.47 Si4.8 Be1.47 O40'
_cod_database_code               9002247
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
Fe1 0.06767 0.15950 -0.05979 0.04000
Al1_1 0.06767 0.15950 -0.05979 0.96000
Fe2 0.30694 0.15904 -0.31654 0.02000
Al2_1 0.30694 0.15904 -0.31654 0.98000
Fe3 0.18813 0.05663 -0.18449 0.07000
Al3_1 0.18813 0.05663 -0.18449 0.93000
Fe4 0.43951 0.05696 -0.43855 0.24000
Mg4 0.43951 0.05696 -0.43855 0.76000
Fe5_1 0.07223 0.36836 -0.06464 0.18000
Mg5 0.07223 0.36836 -0.06464 0.57000
Al5_1 0.07223 0.36836 -0.06464 0.25000
Fe6_1 0.30409 0.37321 -0.31160 0.21000
Mg6 0.30409 0.37321 -0.31160 0.79000
Fe7 0.43740 0.25938 -0.43755 0.03000
Al7_1 0.43740 0.25938 -0.43755 0.97000
Fe8 0.43783 0.24859 -0.18710 0.03000
Al8 0.43783 0.24859 -0.18710 0.97000
Fe9 0.56946 0.15861 -0.55686 0.07000
Mg9 0.56946 0.15861 -0.55686 0.27000
Al9_1 0.56946 0.15861 -0.55686 0.66000
Fe10 0.80404 0.15344 -0.82020 0.10000
Mg10 0.80404 0.15344 -0.82020 0.17000
Al10_1 0.80404 0.15344 -0.82020 0.73000
Fe11_1 0.68715 0.05624 -0.68682 0.15000
Mg11 0.68715 0.05624 -0.68682 0.61000
Al11_1 0.68715 0.05624 -0.68682 0.24000
Fe12 0.93494 0.05719 -0.93847 0.17000
Mg12 0.93494 0.05719 -0.93847 0.83000
Fe13 0.57726 0.37211 -0.56684 0.28000
Mg13 0.57726 0.37211 -0.56684 0.72000
Fe14 0.79912 0.37061 -0.80751 0.25000
Mg14 0.79912 0.37061 -0.80751 0.75000
Fe15 0.93696 0.25841 -0.93826 0.04000
Al15 0.93696 0.25841 -0.93826 0.96000
Fe16 0.93620 0.24922 -0.68757 0.04000
Al16 0.93620 0.24922 -0.68757 0.96000
Al1_2 0.12523 0.55322 0.07500 0.73000
Si1 0.12523 0.55322 0.07500 0.27000
Al2_2 0.37853 0.55263 -0.17448 0.33000
Si2 0.37853 0.55263 -0.17448 0.16000
Be2 0.37853 0.55263 -0.17448 0.51000
Al3_2 0.25517 0.44937 -0.05142 0.04000
Si3 0.25517 0.44937 -0.05142 0.78000
Be3 0.25517 0.44937 -0.05142 0.18000
Al4 0.49964 0.44408 -0.29784 0.38000
Si4 0.49964 0.44408 -0.29784 0.59000
Be4 0.49964 0.44408 -0.29784 0.03000
Al5_2 0.37776 0.75132 -0.18975 0.61000
Si5 0.37776 0.75132 -0.18975 0.37000
Fe5_2 0.37776 0.75132 -0.18975 0.02000
Al6 0.25335 0.24640 -0.06537 0.76000
Si6 0.25335 0.24640 -0.06537 0.22000
Fe6_2 0.25335 0.24640 -0.06537 0.02000
Al7_2 0.62550 0.55428 -0.42714 0.61000
Si7 0.62550 0.55428 -0.42714 0.39000
Si8 0.87702 0.55249 -0.67401 0.95000
Be8 0.87702 0.55249 -0.67401 0.05000
Al9_2 0.75273 0.45194 -0.54963 0.30000
Be9 0.75273 0.45194 -0.54963 0.70000
Al10_2 0.00003 0.44167 0.19962 0.96000
Si10 0.00003 0.44167 0.19962 0.04000
Al11_2 0.87801 0.75577 -0.68986 0.85000
Si11 0.87801 0.75577 -0.68986 0.12000
Fe11_2 0.87801 0.75577 -0.68986 0.03000
Al12 0.75220 0.25148 -0.56486 0.09000
Si12 0.75220 0.25148 -0.56486 0.91000
O1 0.43926 -0.25671 -0.56405 1.00000
O2 0.18532 -0.25032 -0.31536 1.00000
O3 0.06258 0.05891 0.05554 1.00000
O4 0.30918 0.05977 -0.19645 1.00000
O5 0.18201 0.15655 -0.07024 1.00000
O6 0.07843 -0.16963 -0.18107 1.00000
O7 0.18993 -0.04900 -0.07531 1.00000
O8 0.06767 0.06083 -0.17604 1.00000
O9 0.44138 -0.25268 -0.31211 1.00000
O10 0.18724 -0.25433 -0.05834 1.00000
O11 0.43859 -0.46189 -0.28915 1.00000
O12 0.19011 -0.46087 -0.04654 1.00000
O13 0.19399 0.15396 -0.30292 1.00000
O14 0.04996 -0.16834 0.05750 1.00000
O15 0.32622 -0.35101 -0.18823 1.00000
O16 0.06357 -0.34607 0.06499 1.00000
O17 0.43946 -0.45906 -0.58271 1.00000
O18 0.18583 -0.46500 -0.33301 1.00000
O19 0.29676 -0.35167 -0.43684 1.00000
O20 0.06670 -0.34461 -0.18930 1.00000
O21 0.94132 -0.25604 -0.05983 1.00000
O22 0.68156 -0.25199 -0.80959 1.00000
O23 0.56476 0.05920 -0.44776 1.00000
O24 0.81161 0.05192 -0.70281 1.00000
O25 0.68466 0.16572 -0.56825 1.00000
O26 0.57580 -0.16952 -0.68162 1.00000
O27 0.68734 -0.05750 -0.57214 1.00000
O28 0.56270 0.06166 -0.67674 1.00000
O29 0.94415 -0.25161 -0.81537 1.00000
O30 0.68465 -0.25652 -0.56440 1.00000
O31 0.93602 -0.45973 -0.78993 1.00000
O32 0.68424 -0.46186 -0.54871 1.00000
O33 0.69073 0.16136 -0.80738 1.00000
O34 0.54805 -0.17164 -0.44298 1.00000
O35 0.82433 -0.35166 -0.68688 1.00000
O36 0.56172 -0.34792 -0.43582 1.00000
O37 0.93915 -0.45726 -0.07569 1.00000
O38 0.68573 -0.46402 -0.83218 1.00000
O39 0.79933 -0.35256 -0.93602 1.00000
O40 0.56128 -0.34735 -0.68979 1.00000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:46+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al1'  converted to 'Al1_1'
duplicated label 'Al1' at index 36 converted to 'Al1_2'
the first duplicated label 'Al2'  converted to 'Al2_1'
duplicated label 'Al2' at index 38 converted to 'Al2_2'
the first duplicated label 'Al3'  converted to 'Al3_1'
duplicated label 'Al3' at index 41 converted to 'Al3_2'
the first duplicated label 'Al5'  converted to 'Al5_1'
duplicated label 'Al5' at index 47 converted to 'Al5_2'
the first duplicated label 'Fe5'  converted to 'Fe5_1'
duplicated label 'Fe5' at index 49 converted to 'Fe5_2'
the first duplicated label 'Fe6'  converted to 'Fe6_1'
duplicated label 'Fe6' at index 52 converted to 'Fe6_2'
the first duplicated label 'Al7'  converted to 'Al7_1'
duplicated label 'Al7' at index 53 converted to 'Al7_2'
the first duplicated label 'Al9'  converted to 'Al9_1'
duplicated label 'Al9' at index 57 converted to 'Al9_2'
the first duplicated label 'Al10'  converted to 'Al10_1'
duplicated label 'Al10' at index 59 converted to 'Al10_2'
the first duplicated label 'Al11'  converted to 'Al11_1'
duplicated label 'Al11' at index 61 converted to 'Al11_2'
the first duplicated label 'Fe11'  converted to 'Fe11_1'
duplicated label 'Fe11' at index 63 converted to 'Fe11_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002331
