#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011445.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_9011445
loop_
_publ_author_name
'Keller, P.'
'Riffel, H.'
'Hess, H.'
_publ_section_title
;
 Die kristallstruktur von prosperit, Ca2Zn4[H2O|(AsO4)4]
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              33
_journal_page_last               42
_journal_volume                  158
_journal_year                    1982
_chemical_compound_source        'Tsumeb, Nambia'
_chemical_formula_sum            'As4 Ca2 H2 O17 Zn4'
_chemical_name_mineral           Prosperite
_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                 104.47
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2380
_cell_length_b                   7.731
_cell_length_c                   9.765
_cell_volume                     1406.268
_database_code_amcsd             0010846
_exptl_crystal_density_diffrn    4.324
_cod_original_formula_sum        'Ca2 Zn4 As4 O17 H2'
_cod_database_code               9011445
loop_
_space_group_symop_operation_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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca 0.09130 0.26380 0.39640 0.00709 Ca 0
Zn1 0.39570 0.41210 0.29180 0.01545 Zn 0
Zn2 0.28590 0.07160 0.01300 0.00722 Zn 0
As1 0.24350 0.24220 0.29520 0.00583 As 0
As2 0.43790 0.27760 0.01540 0.00671 As 0
O1 0.18760 0.39410 0.33110 0.00912 O 0
O2 0.41490 0.44300 0.10730 0.01343 O 0
O3 0.23130 0.21940 0.11990 0.00937 O 0
O4 0.39340 0.09490 0.02880 0.01305 O 0
O5 0.21740 0.05870 0.35940 0.01305 O 0
O6 0.07110 0.15250 0.15290 0.01343 O 0
O7 0.33020 0.28320 0.37490 0.01064 O 0
O8 0.47350 0.23820 0.41920 0.01330 O 0
Wat9 0.00000 0.45090 0.25000 0.01925 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:53:12+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 0010846
