Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

Search the American Mineralogist Crystal Structures
(example: hem*)
(example: O, Fe, Si)

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CIF Text:


data_global
_chemical_name_mineral 'Cavansite'
loop_
_publ_author_name
'Evans H T'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 412
_journal_page_last 424
_publ_section_title
;
 The crystal structures of cavansite and pentagonite
;
_database_code_amcsd 316
_chemical_formula_sum 'Ca V Si4 O15 H8'
_cell_length_a 9.792
_cell_length_b 13.644
_cell_length_c 9.629
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 1286.454
_exptl_crystal_density_diffrn  2.331
_symmetry_space_group_name_H-M 'P c m n'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,1/2-z'
  '1/2-x,1/2-y,1/2+z'
  '1/2-x,y,1/2+z'
  '1/2+x,-y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca   0.0829  0.25  0.381
V   0.4033  0.25  0.5271
Si1   0.0954  0.0336  0.1839
Si2   0.3165  0.0431  0.3925
O1   0.0846  0.1509  0.1765
O2   0.2945  0.1591  0.4124
O3   0.4477  0.0203  0.2962
O4   0.1671  -0.0118  0.0423
O5   0.1847  -0.0062  0.3176
O6   0.5515  0.25  0.457
Wat7   0.9471  0.1186  0.47
Wat8   0.3709  0.25  0.1387
Wat9   0.8092  0.25  0.2806
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
Ca   0.01797  0.02358  0.01644  0.0  0.00239  0.0
V   0.0204  0.02075  0.01832  0.0  -0.00096  0.0
Si1   0.01166  0.02075  0.0108  -0.00135  -0.00478  0.00133
Si2   0.01166  0.01698  0.01221  0.00203  -0.00239  -0.002
O1   0.0272  0.01132  0.00986  0.00135  0.00143  -0.00599
O2   0.03255  0.02358  0.01644  -0.00135  -0.00812  -0.00599
O3   0.01554  0.02641  0.00517  -0.00541  0.00287  0.0
O4   0.01992  0.01603  0.00845  -0.00609  0.00239  -0.00599
O5   0.02574  0.03112  0.00939  -0.00948  0.00955  0.00399
O6   0.01797  0.04244  0.04744  0.0  0.00048  0.0
Wat7   0.05732  0.04244  0.05308  -0.02707  0.01337  0.00067
Wat8   0.10589  0.06413  0.00423  0.0  0.0535  0.0
Wat9   0.06655  0.1094  0.14232  0.0  0.05589  0.0