#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/52/9015228.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_9015228
loop_
_publ_author_name
'Yang, H.'
'Evans, S. H.'
'Downs, R. T.'
'Jenkins, R. A.'
_publ_section_title
;
 The crystal structure of vladimirite, with a revised chemical formula,
 Ca4(AsO4)2(AsO3OH)*4H2O
 Note: Sample R100075
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1055
_journal_page_last               1064
_journal_paper_doi               10.3749/canmin.49.4.1055
_journal_volume                  49
_journal_year                    2011
_chemical_compound_source
'Ait Ahmane vein No. 53, Bou Azzer district, Morroco'
_chemical_formula_sum            'As3 Ca4 H9 O16'
_chemical_name_mineral           Vladimirite
_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                 96.943
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8279
_cell_length_b                   10.1802
_cell_length_c                   22.8944
_cell_volume                     1348.346
_database_code_amcsd             0018560
_exptl_crystal_density_diffrn    3.203
_cod_original_cell_volume        1348.345
_cod_original_formula_sum        'Ca4 As3 O16 H9'
_cod_database_code               9015228
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.67087 0.72601 0.00250 0.00903 Ca 0
Ca2 0.00525 0.85202 0.14094 0.00875 Ca 0
Ca3 0.88901 0.32115 0.10694 0.01124 Ca 0
Ca4 0.43361 0.36411 0.24537 0.01010 Ca 0
As1 0.86851 0.54829 0.21401 0.00704 As 0
As2 0.54070 0.00128 0.09702 0.00733 As 0
As3 0.23074 0.58486 0.04956 0.00718 As 0
O1 0.85631 0.71384 0.21273 0.00963 O 0
O2 0.13205 0.49715 0.20166 0.01402 O 0
O3 0.67374 0.48109 0.16106 0.01463 O 0
O4 0.79173 0.49184 0.27804 0.01209 O 0
O5 0.54435 0.16434 0.08188 0.01032 O 0
O6 0.26501 0.95021 0.08624 0.01336 O 0
O7 0.66427 0.97778 0.16747 0.01169 O 0
O8 0.71472 0.91483 0.05839 0.01199 O 0
O9 0.69994 0.38580 0.01805 0.01284 O 0
O10 0.01321 0.67453 0.06959 0.01142 O 0
O11 0.19637 0.42536 0.06268 0.01108 O 0
O12H 0.48847 0.63978 0.08884 0.01012 O 0
OW1 0.02305 0.15367 0.04187 0.01396 O 0
OW2 0.25261 0.22762 0.16275 0.01270 O 0
OW3 0.76957 0.22834 0.19865 0.01400 O 0
OW4 0.65792 0.22953 0.31522 0.01189 O 0
H1 -0.07100 0.13772 0.01910 0.03000 H 0
H2 0.08161 0.08131 0.05382 0.03000 H 0
H3 0.23135 0.15423 0.17793 0.03000 H 0
H4 0.34081 0.21940 0.13845 0.03000 H 0
H5 0.74002 0.14615 0.19077 0.03000 H 0
H6 0.86932 0.23422 0.22131 0.03000 H 0
H7 0.70746 0.15775 0.30747 0.03000 H 0
H8 0.60468 0.21025 0.34196 0.03000 H 0
H9 0.56736 0.57309 0.11828 0.03000 H 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
;
2023-05-10T18:55:52+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 0018560
