data_global _chemical_name_mineral 'Reinhardbraunsite' loop_ _publ_author_name 'Galuskina I O' 'Lazic B' 'Armbruster T' 'Galuskin E V' 'Gazeev V M' 'Zadov A E' 'Pertsev N N' 'Jezak L' 'Wrzalik R' 'Gurbanov A G' _journal_name_full 'American Mineralogist' _journal_volume 94 _journal_year 2009 _journal_page_first 1361 _journal_page_last 1370 _publ_section_title ; Kumtyubeite Ca5(SiO4)2F2 - A new calcium mineral of the humite group from Northern Caucasus, Kabardino-Balkaria, Russia ; _database_code_amcsd 0004984 _chemical_compound_source 'Northern Caucasus, Kabardino-Balkaria, Russia' _chemical_formula_sum 'Ca5 Si2 O9.394 F.606 H1.394' _cell_length_a 11.4542 _cell_length_b 5.06180 _cell_length_c 8.89170 _cell_angle_alpha 90 _cell_angle_beta 108.7698 _cell_angle_gamma 90 _cell_volume 488.114 _exptl_crystal_density_diffrn 2.856 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-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 0.50000 0.00000 0.50000 1.00000 0.00921 Ca2 0.16976 0.00251 0.31087 1.00000 0.00875 Ca3 0.38090 0.00879 0.07952 1.00000 0.00909 Si1 0.35425 0.57435 0.29833 1.00000 0.00652 O1 0.48447 0.70520 0.29332 1.00000 0.00870 O2 0.24736 0.70420 0.14547 1.00000 0.00900 O3 0.33012 0.70430 0.45581 1.00000 0.00900 O4 0.35324 0.25400 0.29808 1.00000 0.00950 O5 0.05050 0.23250 0.08410 0.69700 0.01240 F5 0.06360 0.28290 0.11630 0.30300 0.01240 H1 0.02400 0.08000 0.02500 0.50000 0.05000 H2 0.09900 0.36000 0.15800 0.19700 0.05000 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 Ca1 0.00920 0.00780 0.00890 -0.00105 0.00059 -0.00147 Ca2 0.00784 0.00975 0.00901 0.00078 0.00321 -0.00043 Ca3 0.00943 0.00949 0.00827 0.00005 0.00273 0.00118 Si1 0.00690 0.00536 0.00703 0.00015 0.00194 -0.00004 O1 0.00650 0.00900 0.01020 -0.00050 0.00220 -0.00020 O2 0.00890 0.00900 0.00830 -0.00040 0.00150 0.00010 O3 0.01030 0.00900 0.00790 0.00030 0.00330 0.00000 O4 0.00980 0.00720 0.01130 -0.00010 0.00290 -0.00020