data_global _chemical_name_mineral 'Niocalite' loop_ _publ_author_name 'Mellini M' _journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen' _journal_volume 30 _journal_year 1982 _journal_page_first 249 _journal_page_last 266 _publ_section_title ; Niocalite revised: Twinning and crystal structure Note: cuspidine structure ; _database_code_amcsd 0015690 _chemical_compound_source 'Oka, Quebec, Canada' _chemical_formula_sum 'Ca7 Nb Si4 O17 F' _cell_length_a 10.863 _cell_length_b 10.431 _cell_length_c 7.370 _cell_angle_alpha 90 _cell_angle_beta 110.1 _cell_angle_gamma 90 _cell_volume 784.246 _exptl_crystal_density_diffrn 3.289 _symmetry_space_group_name_H-M 'P 1 a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,-y,z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ca1 0.92530 0.65390 0.47810 Ca2 0.91790 0.66510 0.97330 Ca3 0.81230 0.37430 0.68250 Ca4 0.82000 0.36790 0.17000 Nb1 0.68230 0.13950 0.86050 Ca5 0.66280 0.13250 0.35040 Ca6 0.57310 -0.16170 0.55230 Ca7 0.56390 -0.15420 0.04280 Si1 0.36510 0.06540 0.66630 Si2 0.37760 0.05410 0.24140 Si3 0.61690 0.55780 0.35240 Si4 0.60940 0.55930 0.79250 O1 0.50600 0.00900 0.78800 O2 0.50900 -0.02600 0.26900 O3 0.23600 -0.00300 0.68600 O4 0.24400 0.00500 0.07800 O5 0.34500 0.21900 0.68000 O6 0.40400 0.20100 0.22200 O7 0.75500 0.50200 0.36300 O8 0.74500 0.50500 0.92100 O9 0.49300 0.47000 0.24000 O10 0.48200 0.47500 0.77500 O11 0.58700 0.70400 0.30000 O12 0.57800 0.71000 0.80800 O13 0.62600 0.23900 0.04200 O14 0.62300 0.23700 0.62200 F 0.85300 0.24600 0.44700 O16 0.84500 0.22500 0.93700 O17 0.33900 0.03200 0.43600 O18 0.62300 0.53300 0.57600 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 0.01800 0.00800 0.00800 -0.00500 0.00700 0.00000 Ca2 0.00700 0.00900 0.00500 0.00000 0.00300 0.00100 Ca3 0.01200 0.00900 0.01000 -0.00200 0.00400 0.00000 Ca4 0.03200 0.01500 0.01100 0.00300 0.00800 0.00000 Nb1 0.00300 0.00200 0.00100 0.00200 0.00100 0.00100 Ca5 0.01100 0.01400 0.01600 -0.00400 0.00400 -0.00100 Ca6 0.02700 0.01300 0.00800 -0.01300 0.00600 -0.00400 Ca7 0.01200 0.00500 0.00800 -0.00200 0.00300 -0.00200 Si1 0.01000 0.00800 0.01100 -0.00100 0.00400 -0.00300 Si2 0.01000 0.00800 0.01100 0.00100 0.00400 0.00000 Si3 0.01000 0.01400 0.01900 0.00000 0.00500 -0.00300 Si4 0.01000 0.00900 0.00900 0.00400 0.00000 0.00200 O1 0.00800 0.01500 0.02400 0.00000 0.00000 0.01200 O2 0.00500 0.02700 0.02400 0.00400 0.00200 -0.00100 O3 0.00600 0.02400 0.03000 -0.00400 0.00900 0.01600 O4 0.00800 0.02400 0.01500 0.00000 -0.01100 -0.02000 O5 0.02800 0.01100 0.02500 0.00800 0.00400 0.00400 O6 0.08400 0.00000 0.02400 -0.00600 0.03400 -0.00900 O7 0.02000 0.02200 0.03000 0.00600 0.01300 0.00300 O8 0.01100 0.00800 0.04500 -0.00200 0.00600 0.00100 O9 0.01900 0.02000 0.03100 -0.00800 0.00700 -0.01300 O10 0.01400 0.01600 0.02000 -0.00600 0.00200 0.00800 O11 0.05500 0.00300 0.01100 0.00800 0.00200 0.00100 O12 0.01200 0.02200 0.01400 0.00900 0.00100 -0.00500 O13 0.00900 0.03300 0.01800 -0.00400 -0.00300 0.00700 O14 0.01200 0.00700 0.03900 0.00000 0.00400 -0.00700 F 0.01300 0.04000 0.05500 0.00400 -0.00200 -0.01500 O17 0.04900 0.01300 0.02500 -0.00700 0.02000 -0.00300 O18 0.05500 0.03400 0.01400 0.00900 0.02200 -0.00100