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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003454.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_9003454
loop_
_publ_author_name
'Perchiazzi, N.'
'Gualtieri, A. F.'
'Merlino, S.'
'Kampf, A. R.'
_publ_section_title
;
 The atomic structure of bakerite and its relationship to datolite
 Sample: Refinement of the neutron data (LT) for sample #92735
;
_journal_name_full               'American Mineralogist'
_journal_page_first              767
_journal_page_last               776
_journal_volume                  89
_journal_year                    2004
_chemical_formula_sum            'B1.25 Ca H1.25 O5 Si0.75'
_chemical_name_mineral           Bakerite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.476
_cell_angle_gamma                90
_cell_length_a                   4.7892
_cell_length_b                   7.5644
_cell_length_c                   9.5362
_cell_volume                     345.460
_database_code_amcsd             0003544
_exptl_crystal_density_diffrn    2.998
_cod_original_formula_sum        'Ca Si.75 B1.25 O5 H1.25'
_cod_database_code               9003454
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Ca 0.99580 0.11030 0.33260 1.00000 0.01200
SiT1 0.47680 0.25340 0.08570 0.75000 0.00800
BT1 0.47680 0.25340 0.08570 0.25000 0.00800
BT2 0.56910 0.40740 0.34260 1.00000 0.01000
O1 0.26140 0.40360 0.04120 1.00000 0.01400
O2 0.67590 0.30320 0.46320 1.00000 0.01400
O3 0.67620 0.32590 0.21260 1.00000 0.01500
O4 0.31460 0.08720 0.14390 1.00000 0.00900
O5 0.25810 0.40810 0.33970 1.00000 0.00800
H1 0.19430 0.45950 0.43010 1.00000 0.02600
H2 0.41420 0.48260 0.00470 0.25000 0.02600