#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/08/9010874.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_9010874
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: XRD
;
_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                   12.535
_cell_length_b                   12.535
_cell_length_c                   12.37
_cell_formula_units_Z            32
_cell_volume                     1943.651
_database_code_amcsd             0009044
_exptl_crystal_density_diffrn    4.393
_cod_database_code               9010874
_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 0.12460 0.00300 0.25310
Ca2 0.00000 0.25000 0.62320
Ca3 0.00000 0.00000 0.50000
Ge1 0.00000 0.25000 0.37500
Ge2 0.00000 0.25000 0.87500
Ge3 0.12650 0.01510 0.75720
Ge4 0.00000 0.00000 0.00000
O1 0.03090 0.06620 0.67130
O2 0.04300 0.95810 0.86140
O3 0.22260 0.11080 0.80550
O4 0.21030 0.92240 0.69970
O5 0.93280 0.16680 0.46630
O6 0.89650 0.20980 0.78440
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009044
