#------------------------------------------------------------------------------
#$Date: 2023-05-18 09:14:51 +0200 (Thu 18 de May de 2023) $
#$Revision: 283850 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/42/9014290.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_9014290
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_compound_source        Synthetic
_chemical_formula_sum            'As H10 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_formula_units_Z            4
_cell_length_a                   7.189
_cell_length_b                   7.189
_cell_length_c                   18.191
_cell_volume                     940.142
_database_code_amcsd             0000131
_exptl_crystal_density_diffrn    3.399
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'N H10 U As O9'
_cod_database_code               9014290
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
N 0.15800 0.99300 0.31700 0.25000 0.04179 N 4
U 0.25000 0.25000 0.05120 1.00000 0.03217 U 0
As 0.75000 0.25000 0.00000 1.00000 0.02128 As 0
Oa 0.25000 0.25000 0.15100 1.00000 ? O 0
Ob 0.25000 0.25000 0.95600 1.00000 0.03800 O 0
Oc 0.69600 0.07600 0.44700 1.00000 ? O 0
Watd 0.15800 0.99300 0.31700 0.75000 0.04179 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9562 2023-05-06 06:02:25Z saulius
;
2023-05-14T12:29:59+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2 'Saulius Gra\<zulis' 2023-05-14T12:32:37+03:00
'Updating atom types and hydrogen counts.'
3 'Saulius Gra\<zulis' 2023-05-14T12:57:47+03:00
;Removing the 'H4' atom since it had fake
coordinates; replacing it with the attached hydrogen count
on the 'N' atom
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000131
2 Wikidata Q319661
3 Wikipedia Abernathyite
