#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/08/9010845.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_9010845
loop_
_publ_author_name
'Krause, W.'
'Effenberger, H.'
'Bernhardt, H.-J.'
'Medenbach, O.'
_publ_section_title
;Skorpionite, Ca3Zn2(PO4)2CO3(OH)2*H2O, a new mineral from Namibia:
 description and crystal structure Locality: near Rosh Pinah mine, Luderitz
 district, Karas region, Namibia, Africa
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              271
_journal_page_last               280
_journal_paper_doi               10.1127/0935-1221/2008/0020-1789
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'C H4 Ca3 O14 P2 Zn2'
_chemical_name_mineral           Skorpionite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.73
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.045
_cell_length_b                   9.320
_cell_length_c                   6.525
_cell_volume                     1156.869
_database_code_amcsd             0007259
_exptl_crystal_density_diffrn    3.175
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-17
;
_cod_original_formula_sum        'Zn2 Ca3 P2 C O14 H4'
_cod_database_code               9010845
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Zn Zn 0.17069 0.04391 0.41120 1.00000 0.01552 0
Ca1 Ca 0.00000 0.59791 0.25000 1.00000 0.01225 0
Ca2 Ca 0.16419 0.33537 0.12171 1.00000 0.01213 0
P P 0.17804 0.66662 0.15062 1.00000 0.01057 0
C C 0.00000 0.28180 0.25000 1.00000 0.01360 0
O1p O 0.21612 0.76680 0.30300 1.00000 0.01600 0
O2p O 0.22778 0.55013 0.06900 1.00000 0.01540 0
O3p O 0.12142 0.58406 0.26290 1.00000 0.01480 0
O4p O 0.14517 0.74825 -0.03520 1.00000 0.01500 0
O1c O 0.00000 0.14635 0.25000 1.00000 0.02380 0
O2c O 0.02937 0.35493 0.10680 1.00000 0.01570 0
O-h O 0.13476 0.07351 0.12470 1.00000 0.01310 0
Ow1 O 0.00000 0.85000 0.20100 0.25000 0.03300 0
Ow2 O 0.01100 0.84800 0.21600 0.25000 0.03000 0
Hh H 0.09280 0.08200 0.13400 1.00000 0.00200 0
Hw1 H 0.00000 0.92400 0.25000 1.00000 0.01800 0
Hw2 H 0.00200 0.85100 0.06600 0.50000 0.01800 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:43:35+03:00
;Derived hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:35+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh' -> 'O-h'
;
