#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/12/9001253.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_9001253
loop_
_publ_author_name
'Kingma, K. J.'
'Downs, J. W.'
_publ_section_title
;
 Crystal-structure analysis of a birefringent andradite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1307
_journal_page_last               1316
_journal_volume                  74
_journal_year                    1989
_chemical_formula_sum            'Ca3 Fe1.885 O12 Si3'
_chemical_name_mineral           Andradite
_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
_cell_angle_gamma                90
_cell_length_a                   12.048
_cell_length_b                   12.048
_cell_length_c                   12.048
_cell_formula_units_Z            8
_cell_volume                     1748.819
_database_code_amcsd             0001281
_exptl_crystal_density_diffrn    3.811
_cod_original_formula_sum        'Ca3 Fe1.885 Si3 O12'
_cod_database_code               9001253
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 0.12510 0.00010 0.24980 1.00000 ?
Ca2 0.24960 0.12520 0.00010 1.00000 ?
Ca3 -0.00010 0.24980 0.12520 1.00000 ?
Ca4 0.62500 0.00010 0.25010 1.00000 ?
Ca5 0.24990 0.62500 -0.00010 1.00000 ?
Ca6 0.00000 0.25000 0.62510 1.00000 ?
Fe1 0.00000 0.00000 0.00000 0.88000 ?
Fe2 0.00000 0.50000 0.50000 0.99000 ?
Fe3 0.50000 0.00000 0.50000 0.91000 ?
Fe4 0.50000 0.50000 0.00000 0.98000 ?
Fe5 0.25000 0.25000 0.25000 0.89000 ?
Fe6 0.25000 0.75000 0.75000 0.92000 ?
Fe7 0.75000 0.25000 0.75000 0.98000 ?
Fe8 0.75000 0.75000 0.25000 0.99000 ?
Si1 0.37510 0.00000 0.25010 1.00000 ?
Si2 0.24970 0.37510 -0.00010 1.00000 ?
Si3 -0.00010 0.24980 0.37510 1.00000 ?
Si4 0.87500 0.00050 0.24960 1.00000 ?
Si5 0.24960 0.87530 0.00000 1.00000 ?
Si6 -0.00010 0.24980 0.87550 1.00000 ?
O1 0.03910 0.04900 0.65560 1.00000 0.00519
O2 0.53910 0.45230 0.34510 1.00000 0.00646
O3 0.96040 0.54930 0.84460 1.00000 0.00481
O4 0.46120 0.95190 0.15500 1.00000 0.00583
O5 0.65510 0.03830 0.04950 1.00000 0.00519
O6 0.15530 0.46120 0.95160 1.00000 0.00595
O7 0.34500 0.53930 0.45160 1.00000 0.00697
O8 0.84420 0.96070 0.54910 1.00000 0.00494
O9 0.04900 0.65490 0.03960 1.00000 0.00570
O10 0.54860 0.84480 0.96000 1.00000 0.00545
O11 0.95070 0.15550 0.46070 1.00000 0.00633
O12 0.45190 0.34490 0.53960 1.00000 0.00646
O13 0.28910 0.90570 0.29890 1.00000 0.00608
O14 0.78940 0.59500 0.70210 1.00000 0.00646
O15 0.71010 0.40580 0.20100 1.00000 0.00671
O16 0.21090 0.09480 0.79830 1.00000 0.00507
O17 0.29890 0.28870 0.90550 1.00000 0.00608
O18 0.79900 0.21070 0.09430 1.00000 0.00494
O19 0.70130 0.79000 0.59460 1.00000 0.00671
O20 0.20120 0.71070 0.40590 1.00000 0.00659
O21 0.90520 0.29950 0.28850 1.00000 0.00659
O22 0.40490 0.20150 0.71140 1.00000 0.00659
O23 0.09430 0.79910 0.21070 1.00000 0.00595
O24 0.59470 0.70180 0.78940 1.00000 0.00633
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001281
