#------------------------------------------------------------------------------
#$Date: 2025-11-01 13:29:51 +0100 (Sat 01 de Nov de 2025) $
#$Revision: 303136 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/49/9014928.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_9014928
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 R080001
;
_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        'Corbriza mine, Copiapo, Chile'
_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                 96.902
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8220
_cell_length_b                   10.1750
_cell_length_c                   22.8816
_cell_volume                     1345.657
_database_code_amcsd             0018559
_exptl_crystal_density_diffrn    3.209
_cod_original_formula_sum        'Ca4 As3 O16 H9'
_cod_database_code               9014928
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 0.67088 0.72608 0.00248 0.00893 Ca 0
Ca2 0.00529 0.85202 0.14095 0.00889 Ca 0
Ca3 0.88886 0.32106 0.10693 0.01121 Ca 0
Ca4 0.43349 0.36413 0.24541 0.01008 Ca 0
As1 0.86863 0.54832 0.21400 0.00729 As 0
As2 0.54073 0.00136 0.09702 0.00745 As 0
As3 0.23069 0.58485 0.04961 0.00716 As 0
O1 0.85658 0.71403 0.21263 0.01023 O 0
O2 0.13252 0.49711 0.20182 0.01385 O 0
O3 0.67395 0.48099 0.16103 0.01427 O 0
O4 0.79234 0.49182 0.27806 0.01141 O 0
O5 0.54373 0.16439 0.08186 0.00971 O 0
O6 0.26566 0.95039 0.08639 0.01264 O 0
O7 0.66445 0.97783 0.16753 0.01163 O 0
O8 0.71454 0.91481 0.05847 0.01198 O 0
O9 0.69988 0.38575 0.01794 0.01269 O 0
O10 0.01310 0.67449 0.06963 0.01182 O 0
O11 0.19683 0.42550 0.06268 0.01205 O 0
O12H 0.48805 0.63941 0.08875 0.00922 O 0
OW1 0.02292 0.15298 0.04195 0.01346 O 0
OW2 0.25242 0.22770 0.16284 0.01312 O 0
OW3 0.76927 0.22847 0.19861 0.01419 O 0
OW4 0.65734 0.22946 0.31531 0.01232 O 0
H1 -0.06777 0.14716 0.01838 0.03000 H 0
H2 0.07965 0.07778 0.05729 0.03000 H 0
H3 0.22120 0.15586 0.17657 0.03000 H 0
H4 0.32656 0.22304 0.14200 0.03000 H 0
H5 0.74762 0.15182 0.19028 0.03000 H 0
H6 0.87710 0.23515 0.22272 0.03000 H 0
H7 0.71229 0.17020 0.30609 0.03000 H 0
H8 0.59319 0.21274 0.34230 0.03000 H 0
H9 0.56958 0.55717 0.12278 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
;
2023-05-10T18:55:38+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 0018559
2 ROD 1000090
3 ROD 1000115
4 ROD 1000266
5 ROD 1000323
