data_global _chemical_name_mineral 'Calciodelrioite' loop_ _publ_author_name 'Kampf A R' 'Marty J' 'Nash B P' 'Plasil J' 'Kasatkin A V' 'Skoda R' _journal_name_full 'Mineralogical Magazine' _journal_volume 76 _journal_year 2012 _journal_page_first 2803 _journal_page_last 2817 _publ_section_title ; Calciodelrioite, Ca(VO3)2(H2O)4, the Ca analogue of delrioite, Sr(VO3)2(H2O)4 ; _database_code_amcsd 0019683 _chemical_compound_source 'West Sunday mine, Slick Rock district, San Miguel County, Colorado, USA' _chemical_formula_sum '(Ca.978 Sr.022) V2 O10 H8' _cell_length_a 14.6389 _cell_length_b 6.9591 _cell_length_c 17.052 _cell_angle_alpha 90 _cell_angle_beta 102.568 _cell_angle_gamma 90 _cell_volume 1695.523 _exptl_crystal_density_diffrn 2.437 _symmetry_space_group_name_H-M 'I 1 2/a 1' 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_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_ _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