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 'Clinohypersthene'
loop_
_publ_author_name
'Smyth J R'
_journal_name_full 'American Mineralogist'
_journal_volume 59
_journal_year 1974
_journal_page_first 1069
_journal_page_last 1082
_publ_section_title
;
 The high temperature crystal chemistry of clinohypersthene
 T = 700 C
;
_database_code_amcsd 424
_chemical_formula_sum 'Mg.636 Fe1.333 Ca.032 Si2 O6'
_cell_length_a 9.794
_cell_length_b 9.057
_cell_length_c 5.279
_cell_angle_alpha 90.0
_cell_angle_beta 109.35
_cell_angle_gamma 90.0
_cell_volume 441.818
_exptl_crystal_density_diffrn  3.658
_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_occupancy
_atom_site_U_iso_or_equiv
Mg1   0.2466  0.6522  0.2319  0.524  0.01938
Fe1   0.2466  0.6522  0.2319  0.476  0.01938
Fe2   0.2539  0.0142  0.2326  0.857  0.02989
Mg2   0.2539  0.0142  0.2326  0.112  0.02989
Ca2   0.2539  0.0142  0.2326  0.032  0.02989
SiA   0.0431  0.3479  0.2783  1.0  0.01596
SiB   0.5514  0.828  0.252  1.0  0.01824
O1A   0.8624  0.3326  0.1567  1.0  0.019
O2A   0.1241  0.4916  0.3429  1.0  0.02026
O3A   0.1035  0.2631  0.5666  1.0  0.02406
O1B   0.3828  0.8406  0.1457  1.0  0.02913
O2B   0.6325  0.9841  0.3795  1.0  0.02533
O3B   0.6001  0.7129  0.5048  1.0  0.02786
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
Mg1   0.02191  0.01675  0.02007  -0.00746  0.00569  0.00368
Fe1   0.02191  0.01675  0.02007  -0.00746  0.00569  0.00368
Fe2   0.03179  0.03126  0.02465  0.0148  0.00492  0.01394
Mg2   0.03179  0.03126  0.02465  0.0148  0.00492  0.01394
Ca2   0.03179  0.03126  0.02465  0.0148  0.00492  0.01394
SiB   0.03286  0.03411  0.03145  -0.02035  0.02467  -0.01956
O3A   0.02735  0.01203  0.03445  -0.00178  0.02385  0.00254
O3B   0.01091  0.04009  0.0296  0.00835  0.0052  -0.01872