Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

Search the American Mineralogist Crystal Structures
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CIF Text:


data_global
_chemical_name_mineral 'Howieite'
loop_
_publ_author_name
'Wenk H R'
_journal_name_full 'American Mineralogist'
_journal_volume 59
_journal_year 1974
_journal_page_first 86
_journal_page_last 97
_publ_section_title
;
 Howieite, a new type of chain silicate
;
_database_code_amcsd 396
_chemical_formula_sum 'Si11.92 Ti.08 Fe8 Mn2.98 Mg.45 Al.62 Na O44'
_cell_length_a 10.17
_cell_length_b 9.774
_cell_length_c 9.589
_cell_angle_alpha 91.22
_cell_angle_beta 70.76
_cell_angle_gamma 108.09
_cell_volume 851.947
_exptl_crystal_density_diffrn  3.321
_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
Si11   -0.27392  0.08663  0.01664  0.96
Ti11   -0.27392  0.08663  0.01664  0.04
Si12   -0.27312  0.0769  0.32831  1.0
Si21   0.00065  0.22071  0.41972  1.0
Si22   -0.00205  0.21802  -0.26243  1.0
Si31   0.27037  0.33955  -0.1666  1.0
Si32   0.27346  0.34722  0.14394  1.0
Fe11   -0.45599  0.29345  0.23699  1.0
Fe12   -0.46434  0.26095  -0.42833  1.0
Fe13   -0.46138  0.27582  -0.09654  1.0
Fe21   -0.15485  0.42838  0.30607  1.0
Mn22   -0.15716  0.42405  -0.36488  0.695
Mg22   -0.15716  0.42405  -0.36488  0.225
Al22   -0.15716  0.42405  -0.36488  0.08
Mn23   -0.14897  0.43047  -0.03362  0.795
Al23   -0.14897  0.43047  -0.03362  0.23
Na   0.0  0.0  0.0  1.0
O11   0.414  0.0524  -0.0256  1.0
O12   0.3627  0.0755  0.3153  1.0
O13   0.396  0.0723  -0.41  1.0
O21   -0.3179  0.2321  0.0248  1.0
O22   -0.3285  0.2176  0.3597  1.0
O23   -0.3408  0.2244  -0.3133  1.0
O31   -0.0361  0.3832  0.0989  1.0
O32   -0.0277  0.3742  0.4293  1.0
O33   -0.03  0.3714  -0.2481  1.0
O41   0.2651  -0.4892  0.1604  1.0
O42   0.2857  -0.4587  0.4857  1.0
O43   0.2676  -0.496  -0.179  1.0
O51   -0.4313  -0.3249  0.2404  1.0
O52   -0.4484  -0.3462  -0.453  1.0
O53   -0.4364  -0.3414  -0.1071  1.0
O61   -0.1288  0.0996  0.3781  1.0
O62   -0.1342  0.0952  -0.1351  1.0
O71   0.1601  0.2391  0.2938  1.0
O72   0.1506  0.23  -0.2338  1.0
O8   -0.2084  0.0703  0.1478  1.0
O9   0.0047  0.1631  -0.4239  1.0
O10   0.2094  0.2782  0.0107  1.0
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
Si11   0.0049  0.00794  0.00527  0.00234  -0.00096  0.00038
Ti11   0.0049  0.00794  0.00527  0.00234  -0.00096  0.00038
Si12   0.00549  0.0095  0.00519  0.00192  -0.00183  -0.00169
Si21   0.00561  0.00802  0.00523  0.00354  -0.0015  -0.00063
Si22   0.0057  0.00833  0.00453  0.00307  -0.00191  -0.0008
Si31   0.00398  0.00963  0.00581  0.0032  -0.00162  -0.00106
Si32   0.0057  0.01089  0.00502  0.0052  -0.00091  -0.0008
Fe11   0.00649  0.0131  0.00787  0.00371  -0.00299  -0.00021
Fe12   0.00423  0.00759  0.00531  0.00205  -0.00108  -0.00046
Fe13   0.0067  0.01332  0.00638  0.00452  -0.00158  -0.00076
Fe21   0.00507  0.01011  0.00568  0.00213  -0.00091  0.00013
Mn22   0.00532  0.01093  0.00634  0.0029  -0.00133  -0.0011
Mg22   0.00532  0.01093  0.00634  0.0029  -0.00133  -0.0011
Al22   0.00532  0.01093  0.00634  0.0029  -0.00133  -0.0011
Mn23   0.00364  0.00837  0.00544  0.00162  -0.00145  -0.00025
Al23   0.00364  0.00837  0.00544  0.00162  -0.00145  -0.00025
Na   0.03137  0.06198  0.03114  0.03661  0.00162  0.01293
O11   0.00754  0.01475  0.02059  0.0017  -0.0054  -0.00042
O12   0.02722  0.01778  0.02759  0.00511  -0.00914  0.00211
O13   0.00921  0.00737  0.01194  0.0  0.00083  0.0
O21   0.00963  0.00781  0.01071  0.00298  -0.00291  0.00296
O22   0.00796  0.00781  0.01071  0.00341  -0.00083  0.00127
O23   0.00754  0.01301  0.01112  0.00426  -0.00249  -0.00042
O31   0.00544  0.01171  0.01071  0.00298  -0.00208  0.00085
O32   0.00796  0.01084  0.0103  0.00469  -0.00374  -0.00169
O33   0.00796  0.00911  0.00741  0.00426  -0.00166  0.0
O41   0.00963  0.01258  0.00741  0.00725  -0.00291  -0.00042
O42   0.00921  0.01648  0.01071  0.00597  -0.00374  -0.00085
O43   0.01005  0.01214  0.01071  0.00597  -0.00125  -0.00211
O51   0.00544  0.01518  0.01153  0.00426  -0.00249  -0.00211
O52   0.02429  0.02472  0.01277  0.01534  -0.01038  -0.00423
O53   0.00586  0.01475  0.01071  0.00469  -0.00042  0.00169
O61   0.01047  0.01301  0.01647  0.00426  -0.00997  -0.00211
O62   0.00796  0.01388  0.00865  0.00341  0.0  0.00085
O71   0.01047  0.01518  0.00824  0.00639  -0.00208  -0.00042
O72   0.01005  0.01431  0.01359  0.00554  -0.00664  -0.00592
O8   0.00754  0.01648  0.00824  0.00597  -0.00374  -0.00254
O9   0.01215  0.01345  0.00412  0.00682  -0.00208  -0.00085
O10   0.01005  0.01605  0.00618  0.00639  -0.00125  -0.00085