#------------------------------------------------------------------------------
#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/38/9013897.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_9013897
loop_
_publ_author_name
'Redhammer, G"unther J.'
'Roth, Georg'
'Amthauer, Georg'
_publ_section_title
;
 Chromium-based clinopyroxene-type germanates NaCrGe₂O₆ and
 LiCrGe₂O₆ at 298K

 Note: pyroxene structure
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           FA3169
_journal_issue                   12
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              i97
_journal_page_last               i102
_journal_paper_doi               10.1107/S0108270108037633
_journal_volume                  64
_journal_year                    2008
_chemical_formula_structural     NaCrGe2O6
_chemical_formula_sum            'Cr Ge2 Na O6'
_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                 107.548
_cell_angle_gamma                90
_cell_length_a                   9.9151
_cell_length_b                   8.8441
_cell_length_c                   5.4595
_cell_formula_units_Z            4
_cell_volume                     456.466
_exptl_crystal_density_diffrn    4.601
_cod_duplicate_entry             2016854
_cod_original_formula_sum        'Na Cr Ge2 O6'
_cod_database_code               9013897
loop_
_symmetry_equiv_pos_as_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
Na 0.01710 0.01100 0.01400 0.00000 0.00120 0.00000
Cr 0.00590 0.00530 0.00640 0.00000 0.00190 0.00000
Ge 0.00610 0.00640 0.00680 -0.00074 0.00184 -0.00032
O1 0.00590 0.00830 0.00720 -0.00090 0.00140 0.00010
O2 0.01160 0.00800 0.01400 -0.00410 0.00420 -0.00170
O3 0.00930 0.01370 0.00950 -0.00030 0.00310 -0.00410
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.50000 0.19760 0.75000 0.01480
Cr 0.50000 0.41226 0.25000 0.00588
Ge 0.29050 0.09627 0.22762 0.00649
O1 0.10550 0.08130 0.12840 0.00730
O2 0.35970 0.27380 0.30850 0.01110
O3 0.36290 0.01270 0.00690 0.01080
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010348
