#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (Thu 18 de Apr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/10/9001052.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_9001052
loop_
_publ_author_name
'Ghose, S.'
'Wan, C.'
'Okamura, F. P.'
_publ_section_title
;
 Crystal structures of CaNiSi2O6 and CaCoSi2O6 and some crystal-chemical
 relations in C2/c clinopyroxenes
;
_journal_name_full               'American Mineralogist'
_journal_page_first              375
_journal_page_last               381
_journal_volume                  72
_journal_year                    1987
_chemical_formula_structural     'Ca Co (Si2 O6)'
_chemical_formula_sum            'Ca Co O6 Si2'
_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                 105.45
_cell_angle_gamma                90
_cell_length_a                   9.806
_cell_length_b                   8.950
_cell_length_c                   5.243
_cell_formula_units_Z            4
_cell_volume                     443.517
_database_code_amcsd             0001074
_exptl_crystal_density_diffrn    3.762
_cod_original_formula_sum        'Co Ca Si2 O6'
_cod_database_code               9001052
_amcsd_formula_title             CaCoSi2O6
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
Co1 0.00615 0.00576 0.00537 0.00000 0.00109 0.00000
Ca2 0.01027 0.00852 0.00713 0.00000 0.00000 0.00000
SiT 0.00511 0.00523 0.00515 -0.00030 0.00138 -0.00021
O1 0.00579 0.00848 0.00750 0.00004 0.00169 0.00039
O2 0.01154 0.00653 0.00994 -0.00279 0.00254 -0.00060
O3 0.00706 0.00917 0.00696 -0.00013 0.00218 -0.00266
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 0.00000 0.90750 0.25000
Ca2 0.00000 0.29907 0.25000
SiT 0.28727 0.09262 0.23080
O1 0.11760 0.08810 0.14730
O2 0.36130 0.24870 0.32220
O3 0.35080 0.01920 -0.00610
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001074
