Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

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CIF Text:


data_global
_chemical_name_mineral 'Biringuccite'
loop_
_publ_author_name
'Corazza E'
'Menchetti S'
'Sabelli C'
_journal_name_full 'American Mineralogist'
_journal_volume 59
_journal_year 1974
_journal_page_first 1005
_journal_page_last 1015
_publ_section_title
;
 The crystal structure of biringuccite, Na4[B10O16(OH)2].2H2O
;
_database_code_amcsd 418
_chemical_formula_sum 'Na2 B5 O10 H3'
_cell_length_a 11.1955
_cell_length_b 6.5607
_cell_length_c 20.7566
_cell_angle_alpha 90.0
_cell_angle_beta 93.891
_cell_angle_gamma 90.0
_cell_volume 1521.065
_exptl_crystal_density_diffrn  2.297
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na1   0.0582  0.5021  0.2243  2.0
Na2   0.4394  0.1123  0.265  2.0
Na3   0.1531  0.5519  0.0447  2.0
Na4   0.4717  0.8478  0.0948  2.0
B1   0.2594  0.7871  0.1648  2.0
B2   0.2029  0.1443  0.1691  2.0
B3   0.0419  0.8854  0.1448  2.0
B4   0.891  0.8321  0.0527  2.0
B5   0.8399  0.7129  0.1623  2.0
B6   0.7034  0.0024  0.1852  2.0
B7   0.76  0.3537  0.174  2.0
B8   0.5473  0.256  0.1454  2.0
B9   0.4216  0.3173  0.0448  2.0
B10   0.3467  0.4326  0.1491  2.0
O1   0.3509  0.6534  0.1687  2.0
O2   0.2911  0.9899  0.1748  2.0
O3   0.2324  0.3425  0.1675  2.0
O4   0.1444  0.7376  0.1465  2.0
O5   0.0842  0.0896  0.1657  2.0
O6   0.9519  0.8115  0.1839  2.0
O7   0.9987  0.905  0.0757  2.0
O8   0.8168  0.7285  0.0905  2.0
O-h9   0.8532  0.8572  -0.0107  2.0
O10   0.8494  0.4951  0.1792  2.0
O11   0.7349  0.8029  0.1911  2.0
O12   0.7901  0.1547  0.1908  2.0
O13   0.5853  0.0516  0.1735  2.0
O14   0.6471  0.4022  0.1519  2.0
O15   0.4505  0.3327  0.1795  2.0
O16   0.5159  0.2176  0.0761  2.0
O-h17   0.4102  0.2959  -0.021  2.0
O18   0.3435  0.4285  0.0778  2.0
OW1   0.3087  0.8243  0.015  2.0
OW2   -0.0412  0.3782  0.0613  2.0
H1   0.36  0.82  -0.015  0.05066
H2   0.28  0.97  0.01  0.05066
H3   -0.029  0.23  0.067  0.05066
H4   -0.055  0.415  0.103  0.05066
H5   0.91  0.93  -0.035  0.05066
H6   0.343  0.31  -0.037  0.05066
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
Na1   0.01707  0.02835  0.0239  -0.00037  -0.00234  0.01101
Na2   0.02023  0.02181  0.01955  -0.00074  0.00117  0.00619
Na3   0.02023  0.03947  0.02824  0.00408  -0.00352  -0.00895
Na4   0.02339  0.02551  0.01738  -0.00371  0.00352  -0.00275
B1   0.01264  0.01417  0.00869  0.00111  0.00469  -0.00069
B2   0.01138  0.0085  0.01086  0.00594  0.0  -0.00138
B3   0.00758  0.00283  0.01738  -0.00074  0.00234  -0.00206
B4   0.0158  0.0048  0.01521  0.00483  0.00117  0.0
B5   0.00569  0.00567  0.01738  -0.00037  0.00234  0.00069
B6   0.01011  0.01417  0.01086  -0.00148  0.00352  0.00069
B7   0.01011  0.00959  0.01521  -0.00074  0.00469  -0.00138
B8   0.00758  0.00283  0.01738  0.00037  0.00234  0.00206
B9   0.01074  0.01396  0.01304  -0.00668  0.0  0.00069
B10   0.00506  0.00654  0.01955  -0.00186  0.00234  0.00138
O1   0.00822  0.00698  0.0239  0.00111  0.0  -0.00069
O2   0.01138  0.00283  0.03911  0.00037  0.00117  -0.00206
O3   0.01327  0.0085  0.01955  -0.00186  0.00234  0.00138
O4   0.00758  0.01352  0.01955  0.00148  -0.00234  -0.00275
O5   0.01327  0.00916  0.02607  -0.00148  0.00234  0.00069
O6   0.00948  0.0072  0.01304  -0.00148  0.0  -0.00069
O7   0.01391  0.0229  0.01738  -0.00371  0.00117  0.00413
O8   0.01138  0.02268  0.01304  -0.0026  0.0  0.00138
O-h9   0.01643  0.02486  0.01738  -0.00074  0.0  0.00138
O10   0.00695  0.00959  0.02173  -0.00297  0.00117  -0.00138
O11   0.01327  0.01068  0.02173  0.0026  0.00234  0.0
O12   0.01454  0.00502  0.03693  -0.00186  0.0  0.00206
O13   0.00885  0.01308  0.01955  0.0  -0.00117  0.00069
O14   0.01011  0.01505  0.01955  -0.00371  -0.00352  0.00413
O15   0.01011  0.01068  0.01304  0.00148  0.0  0.00069
O16   0.01138  0.01832  0.01521  0.00371  -0.00234  -0.00138
O-h17   0.01391  0.03096  0.01521  0.00408  -0.00117  -0.00206
O18   0.01643  0.01897  0.01521  0.00371  0.00117  0.0
OW1   0.03034  0.02769  0.03476  0.00557  0.00937  0.00551
OW2   0.04045  0.02987  0.03259  0.00631  0.01289  0.0