#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/25/9002500.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_9002500
loop_
_publ_author_name
'Giuli, G.'
'Bindi, L.'
'Bonazzi, P.'
_publ_section_title
;
 Rietveld refinement of okayamalite, Ca2SiB2O7: Structural evidence for the
 B/Si ordered distribution
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1512
_journal_page_last               1515
_journal_volume                  85
_journal_year                    2000
_chemical_formula_sum            'B2 Ca2 O7 Si'
_chemical_name_mineral           Okayamalite
_space_group_IT_number           113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1248
_cell_length_b                   7.1248
_cell_length_c                   4.8177
_cell_volume                     244.560
_database_code_amcsd             0002589
_exptl_crystal_density_diffrn    3.284
_cod_original_formula_sum        'Ca2 Si B2 O7'
_cod_database_code               9002500
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-y,1/2-x,z
y,-x,-z
1/2-x,1/2+y,-z
-x,-y,z
1/2+y,1/2+x,z
-y,x,-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.33840 0.16160 0.50800 0.02000 Ca 0
SiT1 0.00000 0.00000 0.00000 0.01900 Si 0
BT2 0.14080 0.35920 0.94700 0.01300 B 0
O1 0.50000 0.00000 0.14600 0.01300 O 0
O2 0.14240 0.35760 0.25170 0.01300 O 0
O3 0.07820 0.17770 0.81050 0.01300 O 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:15:43+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002589
