#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/10/9011032.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_9011032
loop_
_publ_author_name
'Clark, J. R.'
_publ_section_title
;
 Studies of borate minerals IV. The structure of inyoite, CaB3O3(OH)5*4H2O
;
_journal_name_full               'Acta Crystallographica'
_journal_page_first              162
_journal_page_last               170
_journal_volume                  12
_journal_year                    1959
_chemical_formula_sum            'B3 Ca H13 O12'
_chemical_name_mineral           Inyoite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 114
_cell_angle_gamma                90
_cell_length_a                   10.63
_cell_length_b                   12.06
_cell_length_c                   8.405
_cell_volume                     984.348
_exptl_crystal_density_diffrn    1.873
_[local]_cod_chemical_formula_sum_orig 'Ca B3 (O12 H13)'
_cod_database_code               9011032
_amcsd_database_code             AMCSD#0009162
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca 0.02200 0.12900 0.16000
B1 0.07300 0.10800 0.83500
B2 0.23200 0.46700 0.97600
B3 0.20600 0.57800 0.21100
O-H1 0.04300 0.20800 0.91200
O-H2 0.13700 0.48600 0.78700
O3 0.17400 0.13100 0.75200
Wat4 0.04000 0.33400 0.21600
O5 0.16400 0.49000 0.08100
O-H6 0.12300 0.60100 0.29000
O7 0.13900 0.03200 0.98200
Wat8 0.05700 0.85100 0.61500
Wat9 0.23600 0.65000 0.64400
O-H10 0.22000 0.84800 0.01000
O-H11 0.04800 0.94000 0.29600
Wat12 0.18800 0.33100 0.58600
_cod_duplicate_entry 9007447