#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010625.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_9010625
loop_
_publ_author_name
'Forbes, T. Z.'
'Burns, P. C.'
_publ_section_title
;
 The crystal structures of X(NpO2)(PO4)(H2O)3 (X = K+, Na+, Rb+, NH4+) and
 their relationship to the autunite group
 Sample: KP1
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              471
_journal_page_last               477
_journal_paper_doi               10.2113/gscanmin.45.3.471
_journal_volume                  45
_journal_year                    2007
_chemical_formula_structural     K(NpO2)(PO4)(H2O)3
_chemical_formula_sum            'H8 K Np O9 P'
_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                   6.9564
_cell_length_b                   6.9564
_cell_length_c                   17.826
_cell_volume                     862.627
_database_code_amcsd             0006146
_exptl_crystal_density_diffrn    3.535
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'K Np P O9 H8'
_cod_database_code               9010625
_amcsd_formula_title             K(NpO2)(PO4)(H2O)3
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
K 0.84200 0.03100 0.41830 0.25000 0.06200 K 0
Np 0.25000 0.25000 0.29830 1.00000 0.01700 Np 0
P 0.75000 0.25000 0.25000 1.00000 0.01800 P 0
O1 0.25000 0.25000 0.39540 1.00000 0.02500 O 0
O2 0.25000 0.25000 0.19930 1.00000 0.02800 O 0
O3 0.68400 0.02300 0.44180 1.00000 0.04400 O 0
Wat4 0.77740 0.07550 0.19820 0.75000 0.02500 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T11:41:10+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006146
