#------------------------------------------------------------------------------
#$Date: 2017-10-06 19:24:22 +0300 (Fri, 06 Oct 2017) $
#$Revision: 201816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/42/9014205.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_9014205
loop_
_publ_author_name
'Kampf, A. R.'
'Marty, J.'
'Nash, B. P.'
'Plasil, J.'
'Kasatkin, A. V.'
'Skoda, R.'
_publ_section_title
;
 Calciodelrioite, Ca(VO3)2(H2O)4, the Ca analogue of delrioite, Sr(VO3)2(H2O)4
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2803
_journal_page_last               2817
_journal_paper_doi               10.1180/minmag.2012.076.7.12
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source
'West Sunday mine, Slick Rock district, San Miguel County, Colorado, USA'
_chemical_formula_sum            'Ca0.978 H8 O10 Sr0.022 V2'
_chemical_name_mineral           Calciodelrioite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.568
_cell_angle_gamma                90
_cell_length_a                   14.6389
_cell_length_b                   6.9591
_cell_length_c                   17.052
_cell_volume                     1695.523
_database_code_amcsd             0019683
_exptl_crystal_density_diffrn    2.437
_cod_original_formula_sum        '(Ca.978 Sr.022) V2 O10 H8'
_cod_database_code               9014205
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
1/2-x,y,-z
-x,1/2+y,1/2-z
1/2+x,-y,z
+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ca 0.02640 0.02220 0.02160 0.00210 0.00260 -0.00340
Sr 0.02640 0.02220 0.02160 0.00210 0.00260 -0.00340
V1 0.00800 0.01920 0.01160 -0.00070 0.00260 0.00000
V2 0.00720 0.02460 0.01040 0.00100 0.00230 -0.00100
O1 0.00830 0.03780 0.01510 -0.00290 0.00460 0.00040
O2 0.00890 0.03310 0.01500 -0.00020 0.00350 -0.00270
O3 0.01760 0.02830 0.02390 -0.00300 0.00610 -0.00630
O4 0.02920 0.02410 0.02900 -0.00080 0.00550 0.00310
O5 0.02090 0.05330 0.03210 -0.00450 0.00470 -0.02330
O6 0.02580 0.04950 0.03810 0.01040 0.01360 0.02290
OW1 0.06300 0.03040 0.05900 0.01080 0.03360 0.00300
OW2 0.03220 0.18200 0.04000 0.02600 -0.00250 -0.05500
OW3 0.03850 0.02940 0.08200 -0.00330 -0.00880 -0.00220
OW4 0.01970 0.04150 0.01830 0.00250 0.00460 0.00520
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
Ca 0.73915 -0.01650 0.69610 0.97800 0.02380
Sr 0.73915 -0.01650 0.69610 0.02200 0.02380
V1 0.79336 -0.00857 0.92497 1.00000 0.01287
V2 0.54422 -0.01384 0.92645 1.00000 0.01404
O1 0.92778 -0.04130 0.95628 1.00000 0.02010
O2 0.67617 -0.05730 0.95622 1.00000 0.01890
O3 0.77342 -0.13650 0.84035 1.00000 0.02300
O4 0.78551 0.21540 0.89913 1.00000 0.02760
O5 0.51085 -0.20230 0.86897 1.00000 0.03560
O6 0.54648 0.17790 0.87097 1.00000 0.03680
OW1 0.81800 -0.03150 0.58510 1.00000 0.04800
H1A 0.83500 -0.15100 0.57400 1.00000 0.05800
H1B 0.83300 0.04100 0.54700 1.00000 0.05800
OW2 0.61200 -0.28270 0.75460 1.00000 0.08600
H2A 0.58800 -0.23100 0.79500 1.00000 0.10300
H2B 0.56600 -0.28500 0.71100 1.00000 0.10300
OW3 0.90650 0.53690 0.90480 1.00000 0.05340
H3A 0.94700 0.43900 0.90700 1.00000 0.06400
H3B 0.93600 0.64500 0.91600 1.00000 0.06400
OW4 0.85198 0.25720 0.74850 1.00000 0.02650
H4A 0.87300 0.29200 0.70630 1.00000 0.03200
H4B 0.89900 0.22700 0.78710 1.00000 0.03200
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0019683