#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/37/9003770.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_9003770
loop_
_publ_author_name
'Grew, E. S.'
'Barbier, J.'
'Britten, J.'
'Yates, M. G.'
'Polyakov, V. O.'
'Shcherbakova, E. P.'
'Halenius, U.'
'Shearer, C. K.'
_publ_section_title
;Makarochkinite, Ca2Fe2+4Fe3+TiSi4BeAlO20, a new beryllosilicate member of the
 aenigmatite-sapphirine-surinamite group from the Il'men Mountains (southern
 Urals), Russia Sample: 400shch6
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1402
_journal_page_last               1412
_journal_paper_doi               10.2138/am.2005.1759
_journal_volume                  90
_journal_year                    2005
_chemical_formula_sum
;Al0.54 Be0.9 Ca1.69 Fe5.19 Mg0.25 Mn0.1 Na0.21 Nb0.04 O20 Si4.49 Ta0.01
 Ti0.59
;
_chemical_name_mineral           Makarochkinite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                105.757
_cell_angle_beta                 96.227
_cell_angle_gamma                124.861
_cell_formula_units_Z            2
_cell_length_a                   10.355
_cell_length_b                   10.751
_cell_length_c                   8.873
_cell_volume                     735.302
_database_code_amcsd             0003889
_exptl_crystal_density_diffrn    3.959
_cod_original_formula_sum
'Fe5.19 Mg.25 Ti.59 Nb.04 Ta.01 (Ca1.69 Na.21 Mn.1) Si4.49 Be.9 Al.54 O20'
_cod_database_code               9003770
loop_
_space_group_symop_operation_xyz
x,y,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
Fe1 0.00000 0.00000 0.50000 0.90000 0.00963
Mg1 0.00000 0.00000 0.50000 0.10000 0.00963
Fe2 0.00000 0.50000 0.00000 0.98000 0.00993
Mg2 0.00000 0.50000 0.00000 0.02000 0.00993
Fe3_1 0.32185 0.85956 0.17419 0.97000 0.00987
Mg3 0.32185 0.85956 0.17419 0.03000 0.00987
Fe4 0.76906 0.82165 0.14405 0.94000 0.01011
Mg4 0.76906 0.82165 0.14405 0.06000 0.01011
Fe5 0.09463 0.94086 0.06167 0.91000 0.01050
Mg5 0.09463 0.94086 0.06167 0.09000 0.01050
Fe6 0.59478 0.94047 0.06207 0.99000 0.01006
Mg6 0.59478 0.94047 0.06207 0.01000 0.01006
Ti7 0.99574 0.73849 0.26030 0.59000 0.01012
Fe7 0.99574 0.73849 0.26030 0.37000 0.01012
Nb7 0.99574 0.73849 0.26030 0.04000 0.01012
Ta7 0.99574 0.73849 0.26030 0.01000 0.01012
Ca8 0.21711 0.63177 0.39355 0.79000 0.01407
Na8 0.21711 0.63177 0.39355 0.16000 0.01407
Mn8 0.21711 0.63177 0.39355 0.05000 0.01407
Ca9 0.65223 0.60171 0.37792 0.90000 0.01519
Na9 0.65223 0.60171 0.37792 0.05000 0.01519
Mn9 0.65223 0.60171 0.37792 0.05000 0.01519
Si1 0.46973 0.23651 0.33263 0.56000 0.00790
Be1 0.46973 0.23651 0.33263 0.44000 0.00790
Si2 0.98320 0.23624 0.34353 1.00000 0.00745
Si3 0.78616 0.34290 0.24127 0.39000 0.00713
Al3 0.78616 0.34290 0.24127 0.54000 0.00713
Fe3_2 0.78616 0.34290 0.24127 0.07000 0.00713
Si4 0.27293 0.33670 0.22690 0.54000 0.00840
Be4 0.27293 0.33670 0.22690 0.46000 0.00840
Si5 0.64411 0.94272 0.44502 1.00000 0.00663
Si6 0.35661 0.55818 0.05087 1.00000 0.00691
O1 0.34890 0.06510 0.16450 1.00000 0.01110
O2 0.85720 0.06570 0.17310 1.00000 0.01130
O3 0.55510 0.95520 0.29460 1.00000 0.01140
O4 0.01770 0.93430 0.26660 1.00000 0.01570
O5 0.24200 0.87520 0.39420 1.00000 0.01010
O6 0.75000 0.87820 0.39010 1.00000 0.01110
O7 0.49430 0.19610 0.49540 1.00000 0.00920
O8 0.95490 0.78030 0.48850 1.00000 0.01140
O9 0.89090 0.31990 0.37940 1.00000 0.01130
O10 0.39650 0.33840 0.36050 1.00000 0.00880
O11 0.65830 0.16970 0.06670 1.00000 0.01160
O12 0.14850 0.16430 0.06220 1.00000 0.01310
O13 0.52740 0.71010 0.03910 1.00000 0.01130
O14 0.06730 0.73490 0.06470 1.00000 0.01470
O15 0.24590 0.61330 0.11610 1.00000 0.01020
O16 0.74730 0.60200 0.13200 1.00000 0.01050
O17 0.39860 0.49750 0.18670 1.00000 0.00950
O18 0.94240 0.51420 0.22590 1.00000 0.01270
O19 0.16010 0.37100 0.31860 1.00000 0.01140
O20 0.66630 0.36880 0.33740 1.00000 0.01030
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
;
2024-08-07T19:39:07+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Fe3'  converted to 'Fe3_1'
duplicated label 'Fe3' at index 27 converted to 'Fe3_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003889
