#------------------------------------------------------------------------------
#$Date: 2023-05-18 15:51:33 +0300 (Thu, 18 May 2023) $
#$Revision: 283866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/07/9010783.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_9010783
loop_
_publ_author_name
'Giester, G.'
'Kolitsch, U.'
'Leverett, P.'
'Turner, P.'
'Williams, P. A.'
_publ_section_title
;The crystal structures of lavendulan, sampleite, and a new polymorph of
 sampleite Locality: Lake Boga, Victoria, Australia Note: This is a polymorph
 or perhaps polytype of sampleite
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              75
_journal_page_last               93
_journal_paper_doi               10.1127/0935-1221/2007/0019-0075
_journal_volume                  19
_journal_year                    2007
_chemical_compound_source        'Lake Boga, Victoria, Australia'
_chemical_formula_sum            'Ca Cl Cu5 H10 Na O20.56 P4'
_chemical_name_mineral           Sampleite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.61
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.695
_cell_length_b                   9.673
_cell_length_c                   19.739
_cell_volume                     1806.467
_database_code_amcsd             0007197
_exptl_crystal_density_diffrn    3.233
_cod_original_formula_sum        'Na Ca Cu5 P4 O20.56 Cl H10'
_cod_database_code               9010783
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,1/2+z
-x,1/2+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
Na 0.18700 0.20800 0.60270 1.00000 0.04300 Na 0
Ca 0.31910 0.27700 0.40528 1.00000 0.02330 Ca 0
Cu1 0.73327 0.05287 0.21307 1.00000 0.01850 Cu 0
Cu2 0.26393 0.02044 0.27943 1.00000 0.01900 Cu 0
Cu3 -0.03815 0.28727 0.21499 1.00000 0.01520 Cu 0
Cu4 0.50696 0.28915 0.21511 1.00000 0.01710 Cu 0
Cu5 0.81906 0.28848 0.40553 1.00000 0.01730 Cu 0
P1 0.41950 -0.00360 0.15683 1.00000 0.01410 P 0
P2 -0.00130 -0.00800 0.15795 1.00000 0.01510 P 0
P3 0.58080 0.08430 0.33693 1.00000 0.01470 P 0
P4 -0.00450 0.08240 0.33647 1.00000 0.01520 P 0
O1 0.31840 -0.06420 0.09230 1.00000 0.02200 O 0
O2 0.39390 0.14960 0.15740 1.00000 0.02100 O 0
O3 0.57250 -0.04200 0.15650 1.00000 0.02400 O 0
O4 0.38380 -0.06900 0.22420 1.00000 0.02100 O 0
O5 0.03780 -0.06270 0.09270 1.00000 0.02100 O 0
O6 -0.15220 -0.04070 0.15790 1.00000 0.01570 O 0
O7 0.02550 0.14800 0.15890 1.00000 0.02900 O 0
O8 0.09710 -0.07080 0.22410 1.00000 0.02000 O 0
O9 0.66880 0.15370 0.40000 1.00000 0.02700 O 0
O10 0.42180 0.11650 0.33390 1.00000 0.01760 O 0
O11 0.61230 -0.07090 0.33880 1.00000 0.02300 O 0
O12 0.61830 0.14360 0.26930 1.00000 0.01900 O 0
O13 -0.03750 0.14970 0.40000 1.00000 0.02200 O 0
O14 0.14830 0.11390 0.33530 1.00000 0.02200 O 0
O15 -0.10040 0.14050 0.26970 1.00000 0.02000 O 0
O16 -0.03150 -0.06940 0.33950 1.00000 0.01900 O 0
Cl 0.70010 0.29330 0.13837 1.00000 0.02260 Cl 0
Wat1 0.20420 0.35150 0.49620 1.00000 0.04200 O 2
Wat2 -0.12520 0.26820 0.52140 1.00000 0.05600 O 2
Wat3 0.11500 0.04500 0.51420 0.56000 0.05900 O 2
Wat4 0.50830 0.34080 0.49550 1.00000 0.04000 O 2
Wat5 0.35600 0.06150 0.47660 1.00000 0.07600 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
;
2023-05-18T11:41:23+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 0007197
