data_global _chemical_name_mineral 'Quadruphite' loop_ _publ_author_name 'Sokolova E V' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 39 _journal_year 2001 _journal_page_first 1275 _journal_page_last 1294 _publ_section_title ; The crystal chemistry of the [M3_11-14] trimeric structures: From hyperagpaitic complexes to saline lakes ; _database_code_amcsd 5739 _chemical_formula_sum 'Ti2.55 Nb.44 Zr.47 Mn.85 Fe.1 Na13.59 Mg.5 Ca1.44 Sr.06 P4 Si4 F2 O34' _cell_length_a 5.4206 _cell_length_b 7.0846 _cell_length_c 20.3641 _cell_angle_alpha 86.89 _cell_angle_beta 94.42 _cell_angle_gamma 89.94 _cell_volume 778.553 _exptl_crystal_density_diffrn 3.122 _symmetry_space_group_name_H-M 'P 1' loop_ _space_group_symop_operation_xyz '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 TiA(1) 0.69487 0.98405 0.64379 0.63 0.0091 NbA(1) 0.69487 0.98405 0.64379 0.22 0.0091 ZrA(1) 0.69487 0.98405 0.64379 0.15 0.0091 TiA(2) 0.41629 0.32801 0.3358 0.63 0.0093 NbA(2) 0.41629 0.32801 0.3358 0.22 0.0093 ZrA(2) 0.41629 0.32801 0.3358 0.15 0.0093 TiA(3) -0.2158 0.7673 0.49479 0.65 0.0123 MnA(3) -0.2158 0.7673 0.49479 0.22 0.0123 FeA(3) -0.2158 0.7673 0.49479 0.05 0.0123 ZrA(3) -0.2158 0.7673 0.49479 0.08 0.0123 TiA(4) -0.6719 0.5444 0.48481 0.64 0.0121 MnA(4) -0.6719 0.5444 0.48481 0.22 0.0121 FeA(4) -0.6719 0.5444 0.48481 0.05 0.0121 ZrA(4) -0.6719 0.5444 0.48481 0.09 0.0121 NaM(1) 0.8625 0.1526 0.07805 0.44 0.019 MgM(1) 0.8625 0.1526 0.07805 0.25 0.019 MnM(1) 0.8625 0.1526 0.07805 0.21 0.019 CaM(1) 0.8625 0.1526 0.07805 0.1 0.019 CaM(2) 0.3121 0.3925 0.03394 0.69 0.0175 NaM(2) 0.3121 0.3925 0.03394 0.31 0.0175 CaM(3) -0.2133 0.9196 0.94546 0.56 0.0198 NaM(3) -0.2133 0.9196 0.94546 0.38 0.0198 SrM(3) -0.2133 0.9196 0.94546 0.06 0.0198 NaM(4) 0.3106 0.1591 0.90089 0.46 0.0187 MgM(4) 0.3106 0.1591 0.90089 0.25 0.0187 MnM(4) 0.3106 0.1591 0.90089 0.2 0.0187 CaM(4) 0.3106 0.1591 0.90089 0.09 0.0187 Na(1) -0.2159 0.4048 0.9358 1.0 0.0158 Na(2) 0.7493 0.6991 0.7885 1.0 0.0278 Na(3) 0.4151 -0.1606 0.3256 1.0 0.0209 Na(4) 0.2576 0.9593 0.7457 1.0 0.0221 Na(5) 0.9032 0.3512 0.2341 1.0 0.0212 Na(6) -0.2014 0.2726 0.4933 1.0 0.0227 Na(7) 0.312 0.0404 0.4865 1.0 0.0223 Na(8) 0.2899 0.4303 0.7661 1.0 0.03 Na(9) 0.9206 -0.1176 0.213 1.0 0.029 Na(10) -0.3005 0.4737 0.6537 1.0 0.0205 Na(11) 0.3601 0.6111 0.1901 1.0 0.0287 Na(12) 0.3161 -0.0916 0.0437 1.0 0.0161 P(1) 0.8024 0.1866 0.79434 1.0 0.013 P(2) 0.8018 0.6363 0.08917 1.0 0.0139 P(3) 0.4174 0.1258 0.18494 1.0 0.0133 P(4) 0.2448 0.6753 0.89 1.0 0.0137 Si(1) -0.8118 0.2795 0.6143 1.0 0.0111 Si(2) -0.0728 0.6064 0.35112 1.0 0.0098 Si(3) 0.188 0.7055 0.62876 1.0 0.0102 Si(4) -0.083 0.0336 0.36531 1.0 0.0108 F(1) 0.5627 0.1563 0.998 1.0 0.0211 F(2) 0.0565 0.1563 0.9815 1.0 0.0212 O(1) 0.722 0.0204 0.7502 1.0 0.0211 O(2) -0.0793 0.9932 0.4433 1.0 0.0212 O(3) -0.5249 0.7645 0.4406 1.0 0.0169 O(4) -0.8094 0.3205 0.5359 1.0 0.016 O(5) -0.028 0.586 0.4313 1.0 0.0148 O(6) -0.3621 0.5471 0.5391 1.0 0.0153 O(7) 0.7162 0.3788 0.7633 1.0 0.0142 O(8) 0.6717 0.951 0.553 1.0 0.0142 O(9) 0.4397 0.3613 0.4264 1.0 0.0243 O(10) 0.162 0.5305 0.3151 1.0 0.0178 O(11) 0.9602 0.7894 0.6655 1.0 0.0177 O(12) 0.143 0.727 0.5486 1.0 0.0235 O(13) 0.4483 0.781 0.661 1.0 0.0223 O(14) 0.6733 0.5238 0.3184 1.0 0.0149 O(15) 0.428 0.1659 0.644 1.0 0.0213 O(16) 0.9129 0.613 0.1603 1.0 0.0251 O(17) 0.9339 0.184 0.6339 1.0 0.0371 O(18) -0.8032 0.4799 0.6515 1.0 0.0195 O(19) 0.3408 0.4841 0.9212 1.0 0.0309 O(20) 0.8796 0.8276 0.0577 1.0 0.0294 O(21) 0.6932 0.1315 0.1724 1.0 0.0273 O(22) 0.6877 0.1518 0.8602 1.0 0.025 O(23) 0.0862 0.183 0.8056 1.0 0.0291 O(24) 0.8866 0.4755 0.0485 1.0 0.0353 O(25) 0.5165 0.6304 0.0874 1.0 0.0228 O(26) 0.3149 0.699 0.8188 1.0 0.0235 O(27) -0.0408 0.6806 0.8914 1.0 0.0236 O(28) 0.2618 0.1613 0.1189 1.0 0.0241 O(29) 0.3523 -0.0645 0.2163 1.0 0.024 O(30) 0.3557 0.8366 0.9301 1.0 0.0367 O(31) 0.3634 0.2898 0.2304 1.0 0.0164 O(32) -0.0856 0.8344 0.3286 1.0 0.0214 O(33) -0.3295 0.1395 0.3357 1.0 0.0425 O(34) 0.1571 0.1408 0.3436 1.0 0.0441 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 TiA(1) 0.0068 0.0074 0.0129 0.0001 0.0009 0.0 NbA(1) 0.0068 0.0074 0.0129 0.0001 0.0009 0.0 ZrA(1) 0.0068 0.0074 0.0129 0.0001 0.0009 0.0 TiA(2) 0.0075 0.0076 0.0127 0.0002 0.0013 0.0002 NbA(2) 0.0075 0.0076 0.0127 0.0002 0.0013 0.0002 ZrA(2) 0.0075 0.0076 0.0127 0.0002 0.0013 0.0002 TiA(3) 0.0171 0.01 0.0096 0.0002 -0.0002 0.0002 MnA(3) 0.0171 0.01 0.0096 0.0002 -0.0002 0.0002 FeA(3) 0.0171 0.01 0.0096 0.0002 -0.0002 0.0002 ZrA(3) 0.0171 0.01 0.0096 0.0002 -0.0002 0.0002 TiA(4) 0.018 0.0095 0.0087 0.0016 -0.0005 -0.0006 MnA(4) 0.018 0.0095 0.0087 0.0016 -0.0005 -0.0006 FeA(4) 0.018 0.0095 0.0087 0.0016 -0.0005 -0.0006 ZrA(4) 0.018 0.0095 0.0087 0.0016 -0.0005 -0.0006 NaM(1) 0.0205 0.02 0.0162 0.0008 0.0011 -0.0002 MgM(1) 0.0205 0.02 0.0162 0.0008 0.0011 -0.0002 MnM(1) 0.0205 0.02 0.0162 0.0008 0.0011 -0.0002 CaM(1) 0.0205 0.02 0.0162 0.0008 0.0011 -0.0002 CaM(2) 0.022 0.0152 0.0154 -0.0008 0.0018 -0.0018 NaM(2) 0.022 0.0152 0.0154 -0.0008 0.0018 -0.0018 CaM(3) 0.0248 0.0183 0.0161 0.0004 0.0 -0.0006 NaM(3) 0.0248 0.0183 0.0161 0.0004 0.0 -0.0006 SrM(3) 0.0248 0.0183 0.0161 0.0004 0.0 -0.0006 NaM(4) 0.0205 0.0198 0.0159 0.0006 0.0014 -0.0014 MgM(4) 0.0205 0.0198 0.0159 0.0006 0.0014 -0.0014 MnM(4) 0.0205 0.0198 0.0159 0.0006 0.0014 -0.0014 CaM(4) 0.0205 0.0198 0.0159 0.0006 0.0014 -0.0014 Na(1) 0.0206 0.0108 0.0155 -0.0025 -0.0011 0.0004 Na(2) 0.0369 0.0179 0.0276 0.0001 -0.0028 -0.0002 Na(3) 0.0227 0.0215 0.0179 0.0008 -0.0025 0.0001 Na(4) 0.0334 0.0156 0.0182 0.0012 0.0063 -0.0026 Na(5) 0.0285 0.016 0.0185 -0.0029 -0.0041 -0.0043 Na(6) 0.0149 0.0184 0.0344 0.0037 -0.0066 -0.0113 Na(7) 0.0148 0.0222 0.0297 0.0042 -0.0063 -0.01 Na(8) 0.0444 0.0238 0.0222 -0.0029 0.0043 -0.0029 Na(9) 0.0396 0.0222 0.0245 0.0036 -0.0028 -0.0024 Na(10) 0.023 0.0244 0.0141 -0.0006 0.0032 0.0019 Na(11) 0.0376 0.0164 0.0325 0.0003 0.0064 0.0015 Na(12) 0.0182 0.0138 0.0165 0.0016 0.0036 0.0012 P(1) 0.017 0.0106 0.0117 0.0005 0.0015 -0.0012 P(2) 0.015 0.0147 0.012 0.0013 0.0001 -0.0002 P(3) 0.0167 0.011 0.012 0.001 0.0003 -0.0007 P(4) 0.0171 0.0126 0.0113 -0.0019 0.001 -0.0001 Si(1) 0.0135 0.0087 0.0108 0.0003 0.0001 -0.0006 Si(2) 0.0129 0.0072 0.0092 0.0005 0.0002 -0.0007 Si(3) 0.0121 0.0089 0.0093 -0.0002 -0.0005 0.0004 Si(4) 0.0142 0.0087 0.0093 -0.0004 0.0005 0.0006 F(1) 0.0152 0.0224 0.0258 0.001 0.0023 -0.0025 F(2) 0.0131 0.0229 0.0272 -0.0003 -0.0015 -0.0021 O(1) 0.0231 0.0145 0.0134 -0.0028 0.0018 -0.0036 O(2) 0.0193 0.0193 0.0094 0.0021 -0.0003 -0.0016 O(3) 0.0206 0.0122 0.0116 -0.0006 0.0027 0.001 O(4) 0.0189 0.0161 0.0109 0.0014 0.0018 -0.0002 O(5) 0.0197 0.0117 0.0114 0.0008 0.0016 -0.0013 O(6) 0.0196 0.0134 0.0093 0.0008 0.0013 0.0023 O(7) 0.0421 0.0117 0.0187 0.0047 0.0025 0.0031 O(8) 0.0162 0.023 0.0136 -0.0039 -0.0015 0.0006 O(9) 0.0185 0.0234 0.0112 -0.002 0.0014 -0.002 O(10) 0.0227 0.0335 0.0143 0.0161 0.0008 -0.0037 O(11) 0.0209 0.0305 0.0158 0.0154 0.0043 -0.0007 O(12) 0.0182 0.016 0.0098 0.0004 -0.0022 0.0003 O(13) 0.0211 0.0251 0.0167 -0.0151 -0.0019 0.002 O(14) 0.03 0.0344 0.0116 -0.0155 0.0032 -0.0045 O(15) 0.0425 0.0457 0.0234 0.031 -0.0051 -0.0049 O(16) 0.0306 0.0204 0.0153 0.0004 -0.0062 0.0021 O(17) 0.0447 0.0425 0.027 -0.03 0.0157 -0.0096 O(18) 0.0364 0.009 0.0126 -0.0033 -0.0008 -0.0012 O(19) 0.0325 0.0283 0.0307 0.0106 0.0052 0.012 O(20) 0.0347 0.0247 0.0274 -0.0047 0.0035 0.0124 O(21) 0.0178 0.0269 0.0389 -0.0003 0.0077 -0.0098 O(22) 0.0381 0.0219 0.0156 -0.0023 0.0063 -0.0009 O(23) 0.0158 0.0306 0.0416 -0.003 -0.0003 -0.0115 O(24) 0.0481 0.037 0.0217 0.0196 0.0 -0.0141 O(25) 0.0173 0.0225 0.0284 0.001 0.0008 0.0002 O(26) 0.0363 0.0197 0.0155 -0.0017 0.009 0.0 O(27) 0.0175 0.024 0.0295 0.0015 0.0057 0.0019 O(28) 0.0335 0.0236 0.0137 0.0039 -0.0075 -0.0006 O(29) 0.0426 0.013 0.0164 -0.0043 0.002 -0.0017 O(30) 0.0513 0.0337 0.0268 -0.0193 0.0056 -0.012 O(31) 0.0225 0.012 0.0146 0.0025 -0.0005 -0.0018 O(32) 0.041 0.0089 0.0142 0.0015 0.0025 0.0003 O(33) 0.0509 0.047 0.0277 0.0371 -0.0135 -0.0075 O(34) 0.0546 0.0519 0.0293 -0.043 0.0175 -0.0139