#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/26/9002636.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_9002636
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: Ska-1
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1231
_journal_page_last               1251
_journal_volume                  86
_journal_year                    2001
_chemical_formula_structural     Ca3(Al0.939Cr0.061)2(SiO4)3
_chemical_formula_sum            'Al0.939 Ca3 Cr1.061 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                90.04
_cell_angle_beta                 90.10
_cell_angle_gamma                90.04
_cell_length_a                   11.925
_cell_length_b                   11.926
_cell_length_c                   11.926
_cell_formula_units_Z            8
_cell_volume                     1696.083
_database_code_amcsd             0002725
_exptl_crystal_density_diffrn    3.736
_cod_original_formula_sum        'Ca3 (Cr1.061 Al.939) Si3 O12'
_cod_database_code               9002636
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 0.12514 -0.00024 0.25007 1.00000 0.00560
Ca2 0.37506 -0.00017 0.74998 1.00000 0.00560
Ca3 0.25012 0.12498 0.00000 1.00000 0.00560
Ca4 0.75014 0.37491 -0.00009 1.00000 0.00560
Ca5 -0.00003 0.25016 0.12501 1.00000 0.00560
Ca6 0.00011 0.75006 0.37495 1.00000 0.00560
Cr1 0.00000 0.00000 0.00000 0.74600 0.00410
Al1 0.00000 0.00000 0.00000 0.25400 0.00410
Cr2 0.50000 0.00000 0.50000 0.34700 0.00370
Al2 0.50000 0.00000 0.50000 0.65300 0.00370
Cr3 0.00000 0.50000 0.50000 0.43100 0.00400
Al3 0.00000 0.50000 0.50000 0.56900 0.00400
Cr4 0.50000 0.50000 0.00000 0.52600 0.00370
Al4 0.50000 0.50000 0.00000 0.47400 0.00370
Cr5 0.75000 0.25000 0.25000 0.48300 0.00400
Al5 0.75000 0.25000 0.25000 0.51700 0.00400
Cr6 0.75000 0.75000 0.75000 0.72200 0.00390
Al6 0.75000 0.75000 0.75000 0.27800 0.00390
Cr7 0.25000 0.25000 0.75000 0.70900 0.00400
Al7 0.25000 0.25000 0.75000 0.29100 0.00400
Cr8 0.25000 0.75000 0.25000 0.28000 0.00350
Al8 0.25000 0.75000 0.25000 0.72000 0.00350
Si1 0.37519 -0.00085 0.25005 1.00000 0.00400
Si2 0.12518 -0.00052 0.74975 1.00000 0.00400
Si3 0.24957 0.37549 0.00001 1.00000 0.00400
Si4 0.74930 0.12542 -0.00040 1.00000 0.00400
Si5 -0.00039 0.25029 0.37519 1.00000 0.00400
Si6 0.00086 0.74925 0.12516 1.00000 0.00400
O1 0.03883 0.04655 0.65277 1.00000 0.00560
O2 0.46161 -0.04652 1.15259 1.00000 0.00530
O3 -0.03863 0.54557 -0.15223 1.00000 0.00570
O4 0.53897 0.45257 -0.65358 1.00000 0.00540
O5 0.65230 0.03907 0.04603 1.00000 0.00540
O6 1.15216 0.46157 -0.04633 1.00000 0.00530
O7 -0.15311 -0.03832 0.54684 1.00000 0.00540
O8 -0.65379 0.53901 0.45298 1.00000 0.00550
O9 0.04659 0.65203 0.03842 1.00000 0.00550
O10 -0.04678 1.15310 0.46142 1.00000 0.00550
O11 0.54633 -0.15250 -0.03855 1.00000 0.00540
O12 0.45357 -0.65371 0.53922 1.00000 0.00530
O13 0.79631 0.28818 -0.40198 1.00000 0.00540
O14 0.70326 0.71074 0.09667 1.00000 0.00550
O15 0.29731 0.21101 1.40331 1.00000 0.00550
O16 0.20406 0.78855 0.90276 1.00000 0.00550
O17 0.78871 0.90351 0.20299 1.00000 0.00550
O18 0.21081 1.40372 0.29664 1.00000 0.00530
O19 0.71134 0.09825 0.70410 1.00000 0.00540
O20 0.28853 -0.40247 0.79675 1.00000 0.00540
O21 1.40345 0.29670 0.21078 1.00000 0.00540
O22 0.90179 0.20424 0.78851 1.00000 0.00540
O23 -0.40363 0.79704 0.28885 1.00000 0.00560
O24 0.09746 0.70340 0.71145 1.00000 0.00530
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002725
