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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004950.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_9004950
loop_
_publ_author_name
'Hughes, J. M.'
'Schindler, M.'
'Francis, C. A.'
_publ_section_title
;
 The C2/m disordered structure of pascoite, Ca3[V10O28]*17H2O:
 Bonding between structural units and interstitial complexes
 in compounds containing the [V10O28]6- decavanadanate polyanion
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1379
_journal_page_last               1386
_journal_paper_doi               10.2113/gscanmin.43.4.1379
_journal_volume                  43
_journal_year                    2005
_chemical_compound_source        'Minasragra, Peru'
_chemical_formula_sum            'Ca3 H34 O45 V10'
_chemical_name_mineral           Pascoite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.815
_cell_angle_gamma                90
_cell_length_a                   19.5859
_cell_length_b                   10.1405
_cell_length_c                   10.9110
_cell_formula_units_Z            2
_cell_volume                     1861.112
_database_code_amcsd             0006048
_exptl_crystal_density_diffrn    2.469
_cod_original_formula_sum        'Ca3 V10 O45 H34'
_cod_database_code               9004950
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-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_occupancy
_atom_site_U_iso_or_equiv
Ca1 0.00000 0.50000 0.50000 1.00000 0.03970
Ca2 0.76544 0.50000 0.90375 1.00000 0.02429
V1 0.50000 0.33651 0.00000 1.00000 0.01878
V2 0.54184 0.50000 0.79952 1.00000 0.01806
V3 0.65968 0.50000 0.12557 1.00000 0.01982
V4 0.38252 0.34975 0.67524 1.00000 0.02917
O1 0.72992 0.50000 0.08820 1.00000 0.02760
O2 0.55118 0.50000 0.14160 1.00000 0.01750
O3 0.41518 0.37824 0.03121 1.00000 0.01850
O4 0.44846 0.23734 0.85724 1.00000 0.02600
O5 0.61929 0.50000 0.78220 1.00000 0.02540
O6 0.48079 0.36781 0.68558 1.00000 0.02360
O7 0.68615 0.63212 0.25285 1.00000 0.02710
O8 0.34433 0.50000 0.56900 1.00000 0.03240
O9 0.34214 0.23330 0.56159 1.00000 0.04520
O10 0.86320 0.50000 0.43890 1.00000 0.07140
O11 0.98710 0.50000 0.27230 1.00000 0.07470
O12A 0.72570 0.64180 0.70950 0.50000 0.04640
O12B 0.71430 0.69700 0.75570 0.50000 0.03560
O13A 0.00000 0.72160 0.50000 0.50000 0.07400
O13B 0.92180 0.70630 0.36430 0.50000 0.06470
O14 0.83935 0.67191 0.06430 1.00000 0.04680
O15 0.88240 0.50000 0.88800 1.00000 0.07520
H10 0.87360 0.44000 0.40000 1.00000 0.05000
H11 0.95720 0.55400 0.21800 1.00000 0.05000
H12A 0.75030 0.71200 0.73900 1.00000 0.05000
H12B 0.69260 0.67360 0.71400 1.00000 0.05000
H13A 0.96080 0.73700 0.44000 1.00000 0.05000
H13B 0.87520 0.74000 0.32340 0.50000 0.05000
H14A 0.86720 0.72800 0.06300 1.00000 0.05000
H14B 0.83300 0.68900 0.12400 1.00000 0.05000
H15 0.90650 0.56200 0.88600 1.00000 0.05000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006048
