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 'Metatorbernite'
loop_
_publ_author_name
'Ross M'
'Evans H T'
'Appleman D E'
_journal_name_full 'American Mineralogist'
_journal_volume 49
_journal_year 1964
_journal_page_first 1603
_journal_page_last 1621
_publ_section_title
;
 Studies of the torbernite minerals (II): The crystal structure of
 meta-torbernite
;
_database_code_amcsd 133
_chemical_formula_sum 'P Cu U2 O8 H4'
_cell_length_a 6.969
_cell_length_b 6.969
_cell_length_c 17.306
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 840.5
_exptl_crystal_density_diffrn  11.105
_symmetry_space_group_name_H-M 'P 4/n '
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'y,-x,-z'
  '1/2-y,1/2+x,z'
  '1/2+x,1/2+y,-z'
  '-x,-y,z'
  '-y,x,-z'
  '1/2+y,1/2-x,z'
  '1/2-x,1/2-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P1   0.25  0.75  0.0  0.00127
P2   0.25  0.75  0.5  0.00127
Cu   0.25  0.25  0.8099  0.01393
U1   0.25  0.25  0.051  0.00963
U2   0.25  0.25  0.5524  0.00798
O1   0.25  0.25  0.1564  0.02026
O2   0.25  0.25  0.6563  0.0152
O3   0.25  0.25  0.9488  0.00887
O4   0.25  0.25  0.4403  0.019
O5   0.7834  0.0802  0.4466  0.02026
O6   0.7038  0.0818  0.9486  0.00507
Wat7   0.3476  0.9814  0.3105  0.0342
Wat8   0.2225  0.9768  0.8095  0.03293