Larixite: Crystal Structures for X-ray Absorption Spectroscopy About

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

Generate XAS Input File

CIF Text:


data_global
_chemical_name_mineral 'Tremolite'
loop_
_publ_author_name
'Sueno S'
'Cameron M'
'Papike J J'
'Prewitt C T'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 649
_journal_page_last 664
_publ_section_title
;
 The high temperature crystal chemistry of tremolite
 T = 400 C
;
_database_code_amcsd 368
_chemical_formula_sum 'Si8 Mg5 Ca2 O24 H2'
_cell_length_a 9.86
_cell_length_b 18.118
_cell_length_c 5.285
_cell_angle_alpha 90.0
_cell_angle_beta 104.57
_cell_angle_gamma 90.0
_cell_volume 913.768
_exptl_crystal_density_diffrn  2.953
_symmetry_space_group_name_H-M 'C 1 2/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,y,-z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1   0.2798  0.0839  0.2955
Si2   0.2882  0.1707  0.8032
Mg1   0.0  0.0877  0.5
Mg2   0.0  0.177  0.0
Mg3   0.0  0.0  0.0
Ca4   0.0  0.2776  0.5
O1   0.1117  0.0862  0.2171
O2   0.119  0.1712  0.7235
O-H3   0.1104  0.0  0.7157
O4   0.3658  0.247  0.7951
O5   0.3451  0.1326  0.095
O6   0.3429  0.1192  0.5844
O7   0.3354  0.0  0.2946
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
Si1   0.01029  0.00815  0.0116  -0.00079  0.00346  -0.00033
Si2   0.00992  0.00915  0.01084  -0.00193  0.00391  -0.00061
Mg1   0.01439  0.01098  0.01405  0.0  0.00544  0.0
Mg2   0.01389  0.01064  0.01282  0.0  0.00593  0.0
Mg3   0.01416  0.00998  0.01341  0.0  0.00428  0.0
Ca4   0.02404  0.01463  0.02552  0.0  0.01672  0.0
O1   0.01153  0.01197  0.01601  -0.00026  0.00467  -0.00061
O2   0.01089  0.01447  0.01545  -0.00044  0.00378  -0.00085
O-H3   0.01776  0.01447  0.01666  0.0  0.00593  0.0
O4   0.02173  0.01281  0.02131  -0.00666  0.0092  -0.0016
O5   0.01541  0.01946  0.01345  -0.00061  0.00448  0.00502
O6   0.01689  0.01863  0.01382  0.0007  0.00504  -0.00451
O7   0.01707  0.00881  0.02823  0.0  0.00853  0.0