#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000389.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_9000389
loop_
_publ_author_name
'Meagher, E. P.'
'Gibbons, C. S.'
'Trotter, J.'
_publ_section_title
;
 The crystal structure of jagowerite: BaAl2P2O8(OH)2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              291
_journal_page_last               295
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'Al2 Ba H2 O10 P2'
_chemical_name_mineral           Jagowerite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                116.51
_cell_angle_beta                 86.06
_cell_angle_gamma                112.59
_cell_length_a                   6.049
_cell_length_b                   6.964
_cell_length_c                   4.971
_cell_volume                     171.667
_exptl_crystal_density_diffrn    4.017
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_398'
_[local]_cod_chemical_formula_sum_orig 'Ba Al2 P2 O10 H2'
_cod_database_code               9000389
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba 0.00000 0.00000 0.00000
Al 0.36700 0.74840 0.45270
P 0.80330 0.59170 0.27150
O1 0.74500 0.53310 -0.05730
O2 0.76650 0.37070 0.29850
O3 0.06660 0.77290 0.38420
O4 0.65140 0.71560 0.47950
O-H 0.52800 0.94190 0.23890
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ba 0.01011 0.00946 0.00592 0.00231 0.00126 0.00203
Al 0.00280 0.00465 0.00375 0.00225 0.00050 0.00141
P 0.00249 0.00365 0.00257 0.00193 0.00062 0.00077
O1 0.00887 0.00813 0.00385 0.00402 0.00050 0.00230
O2 0.00700 0.00664 0.00671 0.00321 0.00087 0.00333
O3 0.00373 0.00647 0.00849 0.00241 0.00657 0.00256
O4 0.00545 0.00647 0.00671 0.00386 0.00037 0.00128
OH 0.00778 0.00547 0.00405 0.00241 0.00050 0.00128