#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/08/9010876.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_9010876
loop_
_publ_author_name
'Vinograd, V. L.'
'Winkler, B.'
'Wilson, D. J.'
'Putnis, A.'
'Gale, J. D.'
_publ_section_title
;Monte Carlo simulation of mixing in Ca3Fe2Ge3O12-Ca4Ge4O12 garnets and
 implications for the thermodynamic stability of pyrope-majorite solid
 solution Sample: DFT
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              533
_journal_page_last               544
_journal_paper_doi               10.1007/s00269-006-0099-5
_journal_volume                  33
_journal_year                    2006
_chemical_formula_structural     Ca4Ge4O12
_chemical_formula_sum            'Ca Ge O3'
_symmetry_space_group_name_H-M   'I 41/a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.679
_cell_length_b                   12.679
_cell_length_c                   12.527
_cell_formula_units_Z            32
_cell_volume                     2013.803
_database_code_amcsd             0009046
_exptl_crystal_density_diffrn    4.240
_cod_database_code               9010876
_amcsd_formula_title             Ca4Ge4O12
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/4+y,3/4-x,1/4-z
3/4+y,1/4-x,3/4-z
1/4-y,3/4+x,1/4+z
3/4-y,1/4+x,3/4+z
1/2+x,y,1/2-z
+x,1/2+y,-z
1/2-x,-y,1/2+z
-x,1/2-y,+z
1/4-y,1/4+x,3/4-z
3/4-y,3/4+x,1/4-z
1/4+y,1/4-x,3/4+z
3/4+y,3/4-x,1/4+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
Ca1 0.12430 0.00450 0.25270
Ca2 0.00000 0.25000 0.62250
Ca3 0.00000 0.00000 0.50000
Ge1 0.00000 0.25000 0.37500
Ge2 0.00000 0.25000 0.87500
Ge3 0.12650 0.01470 0.75670
Ge4 0.00000 0.00000 0.00000
O1 0.02970 0.06570 0.67040
O2 0.04170 0.95620 0.86010
O3 0.22430 0.11050 0.80680
O4 0.21230 0.92110 0.70040
O5 0.93310 0.16630 0.46740
O6 0.89730 0.20900 0.78360
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009046
