#------------------------------------------------------------------------------ #$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $ #$Revision: 85285 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/19/9011959.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_9011959 loop_ _publ_author_name 'Kirfel, A.' 'Hamm, H. M.' 'Will, G.' _publ_section_title ; The crystal structure of reinhardbraunsite, Ca5(SiO4)2(OH,F)2, a new mineral of the calcio-chondrodite type Locality: synthetic ; _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_page_first 137 _journal_page_last 150 _journal_volume 31 _journal_year 1983 _chemical_formula_sum 'Ca5 F0.97 H1.26 O9.26 P0.04 Si1.96' _chemical_name_mineral Reinhardbraunsite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90 _cell_angle_beta 108.91 _cell_angle_gamma 90 _cell_length_a 11.458 _cell_length_b 5.052 _cell_length_c 8.840 _cell_volume 484.093 _exptl_crystal_density_diffrn 2.912 _[local]_cod_chemical_formula_sum_orig 'Ca5 (Si1.96 P.04) O9.26 F.97 H1.26' _cod_database_code 9011959 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,z 1/2-x,1/2+y,-z -x,-y,-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 Cal 0.00780 0.00666 0.00673 0.00000 0.00064 0.00000 Ca2 0.00643 0.00736 0.00687 0.00111 0.00253 0.00056 Ca3 0.00821 0.00769 0.00585 -0.00019 0.00239 0.00049 Si 0.00607 0.00453 0.00521 -0.00022 0.00165 -0.00032 P 0.00607 0.00453 0.00521 -0.00022 0.00165 -0.00032 O1 0.00679 0.00921 0.00978 -0.00086 0.00344 -0.00098 O2 0.00804 0.00949 0.00741 0.00111 0.00142 0.00156 O3 0.00976 0.00771 0.00769 0.00011 0.00354 0.00051 O4 0.00988 0.00714 0.01013 0.00255 0.00340 0.00103 F 0.01565 0.02342 0.01942 0.00660 0.00684 0.01265 O5 0.01018 0.01943 0.01736 0.00394 0.00693 0.01139 H 0.01018 0.01943 0.01736 0.00394 0.00693 0.01139 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 Cal 0.50000 0.00000 0.50000 1.00000 0.00747 Ca2 0.16945 0.00424 0.30907 1.00000 0.00671 Ca3 0.38147 0.00820 0.07791 1.00000 0.00722 Si 0.35374 0.57477 0.29738 0.98000 0.00532 P 0.35374 0.57477 0.29738 0.02000 0.00532 O1 0.48484 0.70353 0.29287 1.00000 0.00519 O2 0.24725 0.70627 0.14380 1.00000 0.00545 O3 0.33012 0.70479 0.45571 1.00000 0.00811 O4 0.35234 0.25310 0.29631 1.00000 0.00557 F 0.05421 0.25319 0.09575 0.48500 0.00443 O5 0.05421 0.25319 0.09575 0.63000 0.00545 H 0.02100 0.16900 0.04200 0.63000 0.00545