#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/09/9000904.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_9000904
loop_
_publ_author_name
'Sasaki, S.'
'Prewitt, C. T.'
'Liebermann, R. C.'
_publ_section_title
;
 The crystal structure of CaGeO3 perovskite and the crystal chemistry of the
 GdFeO3-type perovskites
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1189
_journal_page_last               1198
_journal_volume                  68
_journal_year                    1983
_chemical_formula_structural     'Ca (Ge O3)'
_chemical_formula_sum            'Ca Ge O3'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.2607
_cell_length_b                   5.2688
_cell_length_c                   7.4452
_cell_formula_units_Z            4
_cell_volume                     206.363
_database_code_amcsd             0000923
_exptl_crystal_density_diffrn    5.172
_cod_database_code               9000904
_amcsd_formula_title             CaGeO3
loop_
_space_group_symop_operation_xyz
x,y,z
x,y,1/2-z
-x,-y,1/2+z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
-x,-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
Ca 0.00645 0.00928 0.00842 -0.00126 0.00000 0.00000
Ge 0.00294 0.00352 0.00281 0.00000 0.00000 0.00000
O1 0.00505 0.00928 0.00421 0.00056 0.00000 0.00000
O2 0.00687 0.00675 0.00674 -0.00225 0.00020 0.00338
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca -0.00510 0.02830 0.25000
Ge 0.00000 0.50000 0.00000
O1 0.06060 0.49160 0.25000
O2 0.71570 0.28300 0.03200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000923
