#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/77/9017728.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_9017728
loop_
_publ_author_name
'Kampf, A. R.'
'Olds, T. A.'
'Plasil, J.'
'Burns, P. C.'
'Marty, J.'
_publ_section_title
;
 Natromarkeyite and pseudomarkeyite, two new calcium uranyl carbonate minerals
 from the Markey mine, San Juan County, Utah, USA
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              753
_journal_page_last               765
_journal_volume                  84
_journal_year                    2020
_chemical_compound_source        'Markey mine, Utah, USA'
_chemical_formula_sum            'C13 H42 Ca8 Na2 O74.148 U4'
_chemical_name_mineral           Natromarkeyite
_space_group_IT_number           59
_space_group_name_Hall           '-P 2ab 2a'
_space_group_name_H-M_alt        'P m m n :2'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.8820
_cell_length_b                   18.3030
_cell_length_c                   10.2249
_cell_volume                     3346.551
_database_code_amcsd             0020904
_exptl_crystal_density_diffrn    2.683
_cod_data_source_file            inputs/fixed/downloads/18/18635.cif
_cod_data_source_block           18635
_cod_original_sg_symbol_H-M      'P m m n'
_cod_original_formula_sum        'Na2 Ca8 U4 C13 O74.148 H42'
_cod_database_code               9017728
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,y,z
1/2+x,-y,-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,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
Na1 0.25000 0.25000 0.68530 1.00000 0.04370 Na 0
Na2 0.25000 0.75000 0.10430 1.00000 0.09100 Na 0
Ca1 0.44003 0.43571 0.87349 1.00000 0.01445 Ca 0
Ca2 0.38124 0.63974 0.60892 1.00000 0.02310 Ca 0
U1 0.46930 0.75000 0.99124 1.00000 0.01533 U 0
U2 0.25000 0.46718 0.07581 1.00000 0.01935 U 0
C1 0.42690 0.61300 0.87390 1.00000 0.01770 C 0
C2 0.60950 0.49280 0.80740 1.00000 0.02050 C 0
C3 0.25000 0.40330 0.81910 1.00000 0.02340 C 0
C4 0.43880 0.25000 0.77740 1.00000 0.03570 C 0
C5 0.25000 0.72320 0.58500 0.50000 0.02300 C 0
O1 0.40941 0.55646 0.81300 1.00000 0.02150 O 0
O2 0.46666 0.61501 0.97920 1.00000 0.02270 O 0
O3 0.40536 0.67674 0.83030 1.00000 0.02500 O 0
O4 0.55004 0.46709 0.75910 1.00000 0.02270 O 0
O5 0.67282 0.48721 0.74700 1.00000 0.03060 O 0
O6 0.38786 0.47324 0.08200 1.00000 0.02360 O 0
O7 0.25000 0.37660 0.70670 1.00000 0.03100 O 0
O8 0.31061 0.41739 0.88380 1.00000 0.02890 O 0
O9 0.40250 0.25000 0.67540 1.00000 0.08200 O 0
O10 0.46009 0.30954 0.83780 1.00000 0.03090 O 0
O11 0.38750 0.75000 0.09240 1.00000 0.02870 O 0
O12 0.54970 0.75000 0.89010 1.00000 0.03360 O 0
O13 0.25000 0.37830 0.14630 1.00000 0.03400 O 0
O14 0.25000 0.55670 0.00740 1.00000 0.03130 O 0
O15 0.31320 0.75000 0.57310 1.00000 0.02920 O 0
O16 0.25000 0.65450 0.62370 0.50000 0.03400 O 0
OW1 0.32910 0.52893 0.51870 1.00000 0.03510 O 0
H1A 0.32800 0.52600 0.43790 1.00000 0.04200 H 0
H1B 0.36000 0.49900 0.53900 1.00000 0.04200 H 0
OW2 0.40387 0.41062 0.64020 1.00000 0.03370 O 0
H2A 0.39500 0.36820 0.63500 1.00000 0.04000 H 0
H2B 0.36750 0.43300 0.62000 1.00000 0.04000 H 0
OW3 0.25000 0.66510 0.26600 1.00000 0.06550 O 0
H3A 0.25000 0.62120 0.26700 1.00000 0.07900 H 0
H3B 0.25000 0.68000 0.34000 1.00000 0.07900 H 0
OW4 0.40130 0.66170 0.37630 1.00000 0.04170 O 0
H4A 0.41600 0.62900 0.33000 1.00000 0.05000 H 0
H4B 0.36330 0.67700 0.34400 1.00000 0.05000 H 0
OW5 0.47640 0.75000 0.58800 1.00000 0.04150 O 0
H5A 0.49500 0.75000 0.51400 1.00000 0.05000 H 0
H5B 0.50900 0.72800 0.63100 0.50000 0.05000 H 0
OW6 0.49950 0.58110 0.58160 1.00000 0.04840 O 0
H6A 0.51300 0.54260 0.61400 1.00000 0.05800 H 0
H6B 0.53500 0.60700 0.57800 1.00000 0.05800 H 0
OW7 0.25000 0.62470 0.73720 0.50000 0.01920 O 0
H7A 0.25000 0.66000 0.78700 0.50000 0.02300 H 0
H7B 0.25000 0.58800 0.78300 0.50000 0.02300 H 0
OW8 0.25000 0.75000 0.88320 1.00000 0.04280 O 0
OW9 0.25000 0.25000 0.92750 1.00000 0.11500 O 0
OW10 0.62880 0.67510 0.66650 0.79700 0.15400 O 0
OW11 0.25000 0.25000 0.46930 0.96000 0.21300 O 0
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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:58:41+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 0020904
