#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/10/9001051.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_9001051
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 Ni (Si2 O6)'
_chemical_formula_sum            'Ca Ni 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                 105.87
_cell_angle_gamma                90
_cell_length_a                   9.734
_cell_length_b                   8.891
_cell_length_c                   5.228
_cell_formula_units_Z            4
_cell_volume                     435.212
_database_code_amcsd             0001073
_exptl_crystal_density_diffrn    3.830
_cod_original_formula_sum        'Ni Ca Si2 O6'
_cod_database_code               9001051
_amcsd_formula_title             CaNiSi2O6
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
Ni1 0.00457 0.00461 0.00402 0.00000 0.00172 0.00000
Ca2 0.00870 0.00741 0.00561 0.00000 0.00067 0.00000
SiT 0.00422 0.00441 0.00439 0.00025 0.00210 -0.00002
O1 0.00613 0.00701 0.00628 0.00017 0.00270 0.00020
O2 0.00884 0.00589 0.00720 -0.00089 0.00179 -0.00011
O3 0.00644 0.00777 0.00566 0.00030 0.00267 -0.00165
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ni1 0.00000 0.90911 0.25000
Ca2 0.00000 0.29816 0.25000
SiT 0.28733 0.09298 0.22752
O1 0.11530 0.08610 0.14140
O2 0.36030 0.25080 0.31880
O3 0.35140 0.01910 -0.00810
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001073
