data_global _chemical_name_mineral 'Epistolite' loop_ _publ_author_name 'Sokolova E V' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 42 _journal_year 2004 _journal_page_first 797 _journal_page_last 806 _publ_section_title ; The crystal chemistry of epistolite ; _database_code_amcsd 0005940 _chemical_formula_sum 'Nb2.12 Fe.04 Ti1.04 Na3.79 Ca.27 Mn.04 Si4.4 O22 H10' _cell_length_a 5.460 _cell_length_b 7.170 _cell_length_c 12.041 _cell_angle_alpha 103.63 _cell_angle_beta 96.01 _cell_angle_gamma 89.98 _cell_volume 455.446 _exptl_crystal_density_diffrn 3.044 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,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 NbM1 0.70330 0.60465 0.25966 0.96000 0.00770 NbM11 0.70000 0.79900 0.25680 0.10000 0.05000 Fe3+M1 0.70330 0.60465 0.25966 0.02000 0.00770 Ti4+M1 0.70330 0.60465 0.25966 0.02000 0.00770 Ti4+M2 0.00000 0.00000 0.00000 1.00000 0.01750 NaA1 0.50060 0.24400 0.00000 1.00000 0.01780 NaA2 0.00000 0.50000 0.00000 0.92000 0.02300 NaA3 0.28530 -0.11720 -0.29750 0.43500 0.02600 CaA3 0.28530 -0.11720 -0.29750 0.13500 0.02600 Mn2+A3 0.28530 -0.11720 -0.29750 0.02000 0.02600 Si1 -0.19540 0.11520 -0.23680 1.00000 0.01020 Si11 0.44700 0.00300 0.27400 0.10000 0.05000 Si2 0.19470 0.30640 0.23640 1.00000 0.01060 Si21 0.18100 0.49000 0.23600 0.10000 0.05000 O1 0.45300 0.42060 0.27880 1.00000 0.02110 O2 0.45460 0.80900 0.28120 1.00000 0.02700 O3 0.20840 0.11650 0.28960 1.00000 0.01750 O4 0.15970 -0.15890 0.09840 1.00000 0.01550 O5 -0.03750 0.42280 0.28610 1.00000 0.02110 O6 0.15860 0.23800 0.09710 1.00000 0.01670 O7 0.03160 0.19330 -0.28970 1.00000 0.02500 O-H8 0.27500 -0.03710 -0.09280 1.00000 0.01030 O9 0.68440 0.54360 0.10790 1.00000 0.01840 Wat10 0.73600 0.67990 0.46190 1.00000 0.04300 Wat11 0.25500 -0.26300 -0.48250 1.00000 0.09100 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 NbM1 0.00610 0.00770 0.00950 -0.00080 -0.00040 0.00280 Fe3+M1 0.00610 0.00770 0.00950 -0.00080 -0.00040 0.00280 Ti4+M1 0.00610 0.00770 0.00950 -0.00080 -0.00040 0.00280 Ti4+M2 0.01960 0.00960 0.02170 -0.00250 -0.00940 0.00540 NaA1 0.01300 0.01700 0.02400 -0.00090 0.00330 0.00500 NaA2 0.02300 0.02300 0.02500 -0.00100 0.01200 0.00600 NaA3 0.02200 0.02700 0.02700 -0.00300 0.00000 0.00400 CaA3 0.02200 0.02700 0.02700 -0.00300 0.00000 0.00400 Mn2+A3 0.02200 0.02700 0.02700 -0.00300 0.00000 0.00400 Si1 0.01060 0.00860 0.01170 0.00020 0.00010 0.00340 Si2 0.00800 0.00930 0.01430 0.00000 -0.00030 0.00330 O1 0.01600 0.02000 0.02700 -0.01400 -0.00900 0.01000 O2 0.01400 0.03600 0.02800 0.00600 -0.00200 0.00600 O3 0.02800 0.00800 0.01900 0.00000 0.00300 0.00700 O4 0.02300 0.01200 0.01100 0.00100 0.00400 0.00100 O5 0.01800 0.02300 0.02000 0.00300 0.00300 0.00200 O6 0.02200 0.01000 0.01800 0.00000 0.00600 0.00000 O7 0.02500 0.02800 0.02200 -0.01100 0.00700 0.00600 O-H8 0.00400 0.01200 0.01500 0.00000 0.00100 0.00300 O9 0.01700 0.02400 0.01300 0.00100 0.00300 0.00000 Wat10 0.05600 0.04900 0.02200 0.00400 0.00800 0.00200 Wat11 0.02800 0.17300 0.09600 0.00000 0.01000 0.07800