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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/34/9003455.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_9003455
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: Combined refinement
;
_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                 90.435
_cell_angle_gamma                90
_cell_length_a                   4.80042
_cell_length_b                   7.57864
_cell_length_c                   9.5426
_cell_volume                     347.156
_exptl_crystal_density_diffrn    2.983
_[local]_cod_chemical_formula_sum_orig 'Ca Si.75 B1.25 O5 H1.25'
_cod_database_code               9003455
loop_
_symmetry_equiv_pos_as_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 0.99295 0.10749 0.33320 1.00000 0.01290
SiT1 0.47540 0.26337 0.08782 0.75000 0.01140
BT1 0.47540 0.26337 0.08782 0.25000 0.01140
BT2 0.56230 0.41009 0.33929 1.00000 0.01400
O1 0.25660 0.40320 0.03594 1.00000 0.01100
O2 0.66850 0.30320 0.45842 1.00000 0.00900
O3 0.68540 0.32770 0.21010 1.00000 0.00800
O4 0.31460 0.09090 0.14570 1.00000 0.01200
O5 0.25570 0.40650 0.33656 1.00000 0.01600
H1 0.18770 0.46140 0.42900 1.00000 0.03100
H2 0.42650 0.47720 0.03870 0.25000 0.03100