data_global _chemical_name_mineral 'Chlorkyuygenite' loop_ _publ_author_name 'Galuskin E V' 'Galuskina I O' 'Kusz J' 'Gfeller F' 'Armbruster T' 'Bailau R' 'Dulski M' 'Gazeev V M' 'Pertsev N N' 'Zadov A E' 'Dzierzanowski P' _journal_name_full 'European Journal of Mineralogy' _journal_volume 27 _journal_year 2015 _journal_page_first 113 _journal_page_last 122 _publ_section_title ; Mayenite supergroup, part II: Chlorkyuygenite from Upper Chegem, Northern Caucasus, Kabardino-Balkaria, Russia, a new microporous mineral with "zeolitic" H2O ; _database_code_amcsd 0020461 _chemical_compound_source 'Upper Chegem Caldera, Northern Caucasus, Russia' _chemical_formula_sum 'Ca6 Al6.423 Fe.388 Si.189 O17.809 (Cl1.191 H3.618)' _cell_length_a 12.0285 _cell_length_b 12.0285 _cell_length_c 12.0285 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1740.341 _exptl_crystal_density_diffrn 2.945 _symmetry_space_group_name_H-M 'I -4 3 d' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2-z,x,-y' '-z,1/2+x,1/2-y' '1/2-y,z,-x' '-y,1/2+z,1/2-x' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/4+x,3/4-z,1/4-y' '3/4+x,1/4-z,3/4-y' '1/4+z,3/4-y,1/4-x' '3/4+z,1/4-y,3/4-x' '1/4+y,3/4-x,1/4-z' '3/4+y,1/4-x,3/4-z' '1/4+x,1/4+z,1/4+y' '3/4+x,3/4+z,3/4+y' '1/4+z,1/4+y,1/4+x' '3/4+z,3/4+y,3/4+x' '1/4+y,1/4+x,1/4+z' '3/4+y,3/4+x,3/4+z' '-z,1/2-x,y' '1/2-z,-x,1/2+y' '-y,1/2-z,x' '1/2-y,-z,1/2+x' '-x,1/2-y,z' '1/2-x,-y,1/2+z' '1/2+z,1/2-x,-y' '+z,-x,1/2-y' '1/2+y,1/2-z,-x' '+y,-z,1/2-x' '1/2+x,1/2-y,-z' '+x,-y,1/2-z' '3/4-x,3/4+z,1/4-y' '1/4-x,1/4+z,3/4-y' '3/4-z,3/4+y,1/4-x' '1/4-z,1/4+y,3/4-x' '3/4-y,3/4+x,1/4-z' '1/4-y,1/4+x,3/4-z' '3/4-x,1/4-z,1/4+y' '1/4-x,3/4-z,3/4+y' '3/4-z,1/4-y,1/4+x' '1/4-z,3/4-y,3/4+x' '3/4-y,1/4-x,1/4+z' '1/4-y,3/4-x,3/4+z' 'z,x,y' '1/2+z,1/2+x,1/2+y' 'y,z,x' '1/2+y,1/2+z,1/2+x' 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 0.14823 0.00000 0.25000 1.00000 0.01311 Al1 0.26765 0.26765 0.26765 0.90300 0.00770 Fe1 0.26765 0.26765 0.26765 0.09700 0.00770 Al2 0.12500 0.50000 0.25000 0.93700 0.00740 Si2 0.12500 0.50000 0.25000 0.06300 0.00740 O1 0.30513 0.21402 0.40002 1.00000 0.02030 O2 0.18464 0.18464 0.18464 1.00000 0.01470 Cl1 0.37500 0.00000 0.25000 0.39700 0.02980 Wat1 0.37500 0.00000 0.25000 0.60300 0.02980 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 0.01400 0.01560 0.00980 0.00000 0.00000 0.00203 Al1 0.00770 0.00770 0.00770 0.00009 0.00009 0.00009 Fe1 0.00770 0.00770 0.00770 0.00009 0.00009 0.00009 Al2 0.00640 0.00790 0.00790 0.00000 0.00000 0.00000 Si2 0.00640 0.00790 0.00790 0.00000 0.00000 0.00000 O1 0.01670 0.02420 0.01990 -0.00960 -0.00670 0.01380 O2 0.01470 0.01470 0.01470 -0.00180 -0.00180 -0.00180 Cl1 0.01580 0.03680 0.03680 0.00000 0.00000 0.00000 Wat1 0.01580 0.03680 0.03680 0.00000 0.00000 0.00000