#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/41/9004163.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_9004163
loop_
_publ_author_name
'Szymanski, J. T.'
_publ_section_title
;
 The crystal structure of hydrodresserite BaAl2(CO3)2(OH)4.3H2O
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              253
_journal_page_last               262
_journal_volume                  20
_journal_year                    1982
_chemical_formula_sum            'C2 H10 Al2 Ba O13'
_chemical_name_mineral           Hydrodresserite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.695
_cell_angle_beta                 92.273
_cell_angle_gamma                115.643
_cell_length_a                   9.7545
_cell_length_b                   10.4069
_cell_length_c                   5.6322
_cell_formula_units_Z            2
_cell_volume                     510.712
_database_code_amcsd             0005186
_exptl_crystal_density_diffrn    2.818
_cod_original_formula_sum        'Ba Al2 C2 O13 H10'
_cod_database_code               9004163
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba 0.14318 0.18123 0.21261 ?
Al1 0.00000 0.50000 0.50000 ?
Al2 0.00000 0.50000 0.00000 ?
Al3 0.50000 0.50000 0.00000 ?
Al4 0.50000 0.50000 0.50000 ?
C1 0.04710 0.27720 0.71430 ?
O1 0.04030 0.33680 0.92450 ?
O2 0.03760 0.33510 0.52310 ?
O3 0.06600 0.16420 0.69410 ?
C2 0.39530 0.22630 0.68840 ?
O4 0.41850 0.29170 0.90480 ?
O5 0.41870 0.29690 0.50550 ?
O6 0.35130 0.09260 0.65170 ?
O7 0.13290 0.59250 0.77560 ?
O8 0.38330 0.51200 0.74570 ?
O9 0.14460 0.56360 0.27130 ?
O10 0.64000 0.53670 0.76610 ?
O11 0.16430 0.95540 0.94920 ?
O12 0.57640 0.15910 0.17170 ?
O13 0.31520 0.86640 0.31140 ?
H1 0.17400 0.65400 0.78400 0.00970
H2 0.32700 0.52800 0.74900 0.01260
H3 0.17900 0.62100 0.28800 0.00990
H4 0.67800 0.50700 0.77300 0.01010
H5 0.22000 0.99300 0.86900 0.02380
H6 0.20200 0.92000 0.02900 0.02380
H7 0.52100 0.18800 0.11900 0.04150
H8 0.58100 0.16700 0.31900 0.04150
H9 0.32900 0.92800 0.41900 0.03170
H10 0.40400 0.89300 0.26100 0.03170
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005186
