#------------------------------------------------------------------------------
#$Date: 2024-05-29 16:00:33 +0200 (Wed 29 de May de 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/71/9017194.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_9017194
loop_
_publ_author_name
'Kampf, A. R.'
'Peterson, R. C.'
'Joy, B. R.'
_publ_section_title
;
 Itsiite, Ba2Ca(BSi2O7)2, a new mineral species from Yukon, Canada: description
 and crystal structure
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              401
_journal_page_last               407
_journal_volume                  52
_journal_year                    2014
_chemical_compound_source        'Itsi Range, Yukon Territory, Canada'
_chemical_formula_sum            'B2 Ba2 Ca O14 Si4'
_chemical_name_mineral           Itsiite
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_symmetry_space_group_name_H-M   'I -4 2 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.9515
_cell_length_b                   10.9515
_cell_length_c                   10.3038
_cell_formula_units_Z            4
_cell_volume                     1235.790
_database_code_amcsd             0020420
_exptl_crystal_density_diffrn    3.616
_cod_data_source_file            inputs/fixed/downloads/07/07406.cif
_cod_data_source_block           07406
_cod_original_formula_sum        'Ba2 Ca Si4 B2 O14'
_cod_database_code               9017194
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
-y,-x,z
1/2-y,1/2-x,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-x,y,-z
1/2-x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
y,x,z
1/2+y,1/2+x,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
x,-y,-z
1/2+x,1/2-y,1/2-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
Ba 0.00937 0.00937 0.01120 -0.00020 0.00087 0.00087
Ca 0.00770 0.00770 0.01210 -0.00120 0.00000 0.00000
Si 0.00520 0.00470 0.00880 -0.00040 0.00040 0.00030
B 0.00220 0.00530 0.00550 0.00000 0.00100 0.00000
O1 0.00690 0.00690 0.00870 0.00180 0.00060 0.00060
O2 0.00810 0.01030 0.01140 0.00140 0.00150 0.00360
O3 0.01280 0.00930 0.01170 0.00310 -0.00190 -0.00140
O4 0.01460 0.01190 0.01540 0.00590 -0.00300 0.00100
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.20510 0.20510 0.99881 0.00998
Ca 0.00000 0.00000 0.24310 0.00920
Si 0.51470 0.20071 0.23644 0.00622
B 0.50000 0.33200 0.00000 0.00440
O1 0.40560 0.40560 0.06650 0.00750
O2 0.56050 0.25250 0.09800 0.01000
O3 0.49730 0.30220 0.34540 0.01120
O4 0.62330 0.11060 0.28800 0.01400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020420
