#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/17/9001706.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_9001706
loop_
_publ_author_name
'Gasparik, T.'
'Parise, J. B.'
'Eiben, B. A.'
'Hriljac, J. A.'
_publ_section_title
;
 Stability and structure of a new high-pressure silicate, Na1.8Ca1.1Si6O14
 Sample: data collected on an image plate
 Note: U(2,3) for Si2, Na/Ca altered to match symmetry constraints.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1269
_journal_page_last               1276
_journal_volume                  80
_journal_year                    1995
_chemical_formula_structural     Na1.8Ca1.1Si6O14
_chemical_formula_sum            'Ca1.11 Na1.8 O14 Si6'
_space_group_IT_number           150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.903
_cell_length_b                   7.903
_cell_length_c                   4.595
_cell_formula_units_Z            1
_cell_volume                     248.542
_database_code_amcsd             0001762
_exptl_crystal_density_diffrn    3.196
_cod_original_formula_sum        'Si6 Na1.8 Ca1.11 O14'
_cod_database_code               9001706
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,-z
-y,x-y,z
-x,-x+y,-z
-x+y,-x,z
x-y,-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
Si1 0.00390 0.00390 0.00480 0.00195 0.00000 0.00000
Si2 0.00310 0.00310 0.00320 0.00130 -0.00020 0.00020
Si3 0.00340 0.00340 0.00270 0.00170 0.00000 0.00000
Na 0.00830 0.00830 0.00880 0.00280 0.00050 -0.00050
Ca 0.00830 0.00830 0.00880 0.00280 0.00050 -0.00050
O1 0.01640 0.00490 0.00770 0.00540 -0.00340 -0.00070
O2 0.01940 0.01940 0.00530 0.00970 0.00000 0.00000
O3 0.00530 0.00490 0.00470 0.00230 -0.00170 -0.00110
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si1 0.66667 0.33333 0.49010 1.00000
Si2 0.74762 0.74762 0.50000 1.00000
Si3 0.00000 0.00000 0.00000 1.00000
Na 0.41495 0.41495 0.00000 0.60000
Ca 0.41495 0.41495 0.00000 0.37000
O1 0.70180 0.53930 0.35040 1.00000
O2 0.66667 0.33333 0.82950 1.00000
O3 0.89610 0.78990 0.76790 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001762
