#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/26/9002635.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_9002635
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-899
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1231
_journal_page_last               1251
_journal_volume                  86
_journal_year                    2001
_chemical_formula_structural     Ca3(Al0.577Cr1.423)2(SiO4)3
_chemical_formula_sum            'Al0.577 Ca3 Cr1.423 O12 Si3'
_chemical_name_mineral           Uvarovite
_space_group_IT_number           70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   11.959
_cell_length_b                   16.958
_cell_length_c                   16.958
_cell_formula_units_Z            16
_cell_volume                     3439.095
_database_code_amcsd             0002724
_exptl_crystal_density_diffrn    3.755
_cod_original_cell_volume        3439.094
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'Ca3 (Cr1.423 Al.577) Si3 O12'
_cod_database_code               9002635
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
3/4+x,-y,3/4+z
3/4+x,1/2-y,1/4+z
1/4+x,-y,1/4+z
1/4+x,1/2-y,3/4+z
3/4-x,y,3/4-z
3/4-x,1/2+y,1/4-z
1/4-x,y,1/4-z
1/4-x,1/2+y,3/4-z
-x,3/4+y,3/4+z
-x,1/4+y,1/4+z
1/2-x,3/4+y,1/4+z
1/2-x,1/4+y,3/4+z
x,3/4-y,3/4-z
x,1/4-y,1/4-z
1/2+x,3/4-y,1/4-z
1/2+x,1/4-y,3/4-z
3/4+x,3/4+y,-z
3/4+x,1/4+y,1/2-z
1/4+x,3/4+y,1/2-z
1/4+x,1/4+y,-z
3/4-x,3/4-y,z
3/4-x,1/4-y,1/2+z
1/4-x,3/4-y,1/2+z
1/4-x,1/4-y,z
-x,-y,-z
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-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
Ca11256 0.00019 0.06251 -0.18750 1.00000 0.00560
Ca23 -0.12500 -0.12500 -0.12500 1.00000 0.00550
Ca34 -0.37500 -0.37500 -0.37500 1.00000 0.00550
Cr11367 0.00000 0.00000 0.00000 0.88800 0.00380
Al11367 0.00000 0.00000 0.00000 0.11200 0.00380
Cr22458 0.00000 0.00000 -0.50000 0.53500 0.00360
Al22458 0.00000 0.00000 -0.50000 0.46500 0.00360
Si11256 0.00068 -0.06221 -0.31277 1.00000 0.00410
Si234 -0.37565 -0.12500 -0.12500 1.00000 0.00410
O1 -0.04628 0.30693 -0.34570 1.00000 0.00550
O2 0.04757 0.34657 -0.80752 1.00000 0.00520
O3 -0.03936 -0.30325 -0.35060 1.00000 0.00550
O4 -0.46170 -0.59976 -0.55307 1.00000 0.00560
O5 -0.65255 -0.00410 -0.04280 1.00000 0.00540
O6 0.15414 -0.29305 -0.25395 1.00000 0.00550
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002724
