#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/26/9002634.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_9002634
loop_
_publ_author_name
'Wildner, M.'
'Andrut, M.'
_publ_section_title
;
 The crystal chemistry of birefringent natural uvarovites: Part II.
 Single-crystal X-ray structures
 Sample: Sar-k12
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1231
_journal_page_last               1251
_journal_volume                  86
_journal_year                    2001
_chemical_formula_structural     Ca3(Al0.538Cr1.462)2(SiO4)3
_chemical_formula_sum            'Al0.538 Ca3 Cr1.462 O12 Si3'
_chemical_name_mineral           Uvarovite
_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
_cell_angle_beta                 90.14
_cell_angle_gamma                90.01
_cell_length_a                   11.965
_cell_length_b                   11.965
_cell_length_c                   11.965
_cell_formula_units_Z            8
_cell_volume                     1712.919
_database_code_amcsd             0002723
_exptl_crystal_density_diffrn    3.777
_cod_original_formula_sum        'Ca3 (Cr1.462 Al.538) Si3 O12'
_cod_database_code               9002634
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
_atom_site_U_iso_or_equiv
Ca1 0.12500 -0.00015 0.25003 1.00000 0.00560
Ca2 0.37504 -0.00012 0.75000 1.00000 0.00560
Ca3 0.24999 0.12501 0.00000 1.00000 0.00560
Ca4 0.74998 0.37501 -0.00003 1.00000 0.00560
Ca5 0.00003 0.25016 0.12503 1.00000 0.00560
Ca6 -0.00001 0.75019 0.37484 1.00000 0.00560
Cr1 0.00000 0.00000 0.00000 0.86100 0.00380
Al1 0.00000 0.00000 0.00000 0.13900 0.00380
Cr2 0.50000 0.00000 0.50000 0.52400 0.00390
Al2 0.50000 0.00000 0.50000 0.47600 0.00390
Cr3 0.00000 0.50000 0.50000 0.91000 0.00400
Al3 0.00000 0.50000 0.50000 0.09000 0.00400
Cr4 0.50000 0.50000 0.00000 0.57200 0.00400
Al4 0.50000 0.50000 0.00000 0.42800 0.00400
Cr5 0.75000 0.25000 0.25000 0.64400 0.00390
Al5 0.75000 0.25000 0.25000 0.35600 0.00390
Cr6 0.75000 0.75000 0.75000 0.92900 0.00380
Al6 0.75000 0.75000 0.75000 0.07100 0.00380
Cr7 0.25000 0.25000 0.75000 0.86600 0.00390
Al7 0.25000 0.25000 0.75000 0.13400 0.00390
Cr8 0.25000 0.75000 0.25000 0.54300 0.00400
Al8 0.25000 0.75000 0.25000 0.45700 0.00400
Si1 0.37495 -0.00071 0.25061 1.00000 0.00410
Si2 0.12497 -0.00041 0.74957 1.00000 0.00410
Si3 0.24989 0.37564 -0.00012 1.00000 0.00470
Si4 0.75012 0.12560 -0.00021 1.00000 0.00470
Si5 -0.00044 0.24941 0.37512 1.00000 0.00410
Si6 0.00055 0.74938 0.12496 1.00000 0.00440
O1 0.03881 0.04655 0.65278 1.00000 0.00540
O2 0.46096 -0.04767 0.15413 1.00000 0.00510
O3 -0.03881 0.54625 -0.15262 1.00000 0.00550
O4 0.53912 0.45266 -0.65393 1.00000 0.00530
O5 0.65383 0.03933 0.04743 1.00000 0.00560
O6 0.15274 0.46185 -0.04671 1.00000 0.00550
O7 -0.15286 -0.03829 0.54666 1.00000 0.00550
O8 -0.65373 0.53922 0.45255 1.00000 0.00550
O9 0.04682 0.65255 0.03857 1.00000 0.00550
O10 -0.04686 0.15266 0.46143 1.00000 0.00540
O11 0.54718 -0.15407 -0.03896 1.00000 0.00530
O12 0.45301 -0.65406 0.53900 1.00000 0.00550
O13 0.79663 0.28823 -0.40270 1.00000 0.00550
O14 0.70279 0.71067 0.09642 1.00000 0.00540
O15 0.29759 0.21072 0.40398 1.00000 0.00540
O16 0.20298 0.78818 0.90310 1.00000 0.00560
O17 0.78908 0.90396 0.20299 1.00000 0.00530
O18 0.21081 0.40426 0.29702 1.00000 0.00540
O19 0.71129 0.09750 0.70299 1.00000 0.00540
O20 0.28886 -0.40303 0.79688 1.00000 0.00530
O21 0.40410 0.29770 0.21084 1.00000 0.00510
O22 0.90263 0.20371 0.78876 1.00000 0.00570
O23 -0.40396 0.79750 0.28903 1.00000 0.00530
O24 0.09705 0.70338 0.71098 1.00000 0.00540
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002723
