#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/09/9000961.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_9000961
loop_
_publ_author_name
'Yamanaka, T.'
'Hirano, M.'
'Takeuchi, Y.'
_publ_section_title
;
 A high temperature transition in MgGeO3 from clinopyroxene (C2/c) type to
 orthopyroxene (Pbca) type
 T = 693 K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              365
_journal_page_last               374
_journal_volume                  70
_journal_year                    1985
_chemical_formula_structural     'Mg (Ge O3)'
_chemical_formula_sum            'Ge Mg O3'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.2
_cell_angle_gamma                90
_cell_length_a                   9.659
_cell_length_b                   8.992
_cell_length_c                   5.180
_cell_formula_units_Z            8
_cell_volume                     441.334
_database_code_amcsd             0000980
_diffrn_ambient_temperature      693
_exptl_crystal_density_diffrn    4.362
_cod_original_formula_sum        'Mg Ge O3'
_cod_database_code               9000961
_amcsd_formula_title             MgGeO3
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mg1 0.01774 0.01147 0.01387 0.00000 -0.00049 0.00000
Mg2 0.02001 0.01393 0.01413 0.00000 0.00049 0.00000
Ge 0.01228 0.01106 0.01230 -0.00043 0.00024 -0.00023
O1 0.01364 0.01393 0.01910 -0.00129 -0.00146 -0.00046
O2 0.01956 0.01475 0.01282 -0.00518 -0.00512 -0.00301
O3 0.01319 0.01352 0.01884 -0.00345 0.00341 -0.00394
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mg1 0.00000 0.90620 0.25000
Mg2 0.00000 0.27050 0.25000
Ge 0.29970 0.09440 0.21210
O1 0.11640 0.09110 0.13370
O2 0.38310 0.24210 0.38170
O3 0.35990 0.06860 0.90500
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000980
