#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9000127.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_9000127
loop_
_publ_author_name
'Ross, M.'
'Evans, H. T.'
_publ_section_title
;
 Studies of the torbernite minerals (I): The crystal structure of abernathyite
 and the structurally related compounds NH4(UO2AsO4).3H2O and K(H3O)(UO2AsO4)2.6H2O
 Sample : Abernathyite - NH4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1578
_journal_page_last               1602
_journal_volume                  49
_journal_year                    1964
_chemical_formula_sum            'As H3 N O9 U'
_chemical_name_mineral           Abernathyite
_space_group_IT_number           130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.189
_cell_length_b                   7.189
_cell_length_c                   18.191
_cell_volume                     940.142
_exptl_crystal_density_diffrn    3.349
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_130'
_[local]_cod_cif_authors_sg_H-M  'P 4/n c c'
_[local]_cod_chemical_formula_sum_orig 'As U O9 (N H3)'
_cod_database_code               9000127
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-y,1/2-x,1/2+z
1/2+y,1/2+x,1/2-z
1/2+y,-x,-z
1/2-y,x,z
x,1/2-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
y,x,1/2+z
-y,-x,1/2-z
-y,1/2+x,-z
y,1/2-x,z
1/2-x,y,1/2+z
1/2+x,-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
As 0.75000 0.25000 0.00000 1.00000 0.02128
U 0.25000 0.25000 0.05120 1.00000 0.03217
Oa 0.25000 0.25000 0.15100 1.00000 ?
Ob 0.25000 0.25000 0.95600 1.00000 0.03800
Oc 0.69600 0.07600 0.44700 1.00000 ?
O-Hd 0.15800 0.99300 0.31700 0.75000 0.04179
NH4 0.15800 0.99300 0.31700 0.25000 0.04179