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 'Bjarebyite'
loop_
_publ_author_name
'Moore P B'
'Araki T'
_journal_name_full 'American Mineralogist'
_journal_volume 59
_journal_year 1974
_journal_page_first 567
_journal_page_last 572
_publ_section_title
;
 Bjarebyite, Ba(Mn,Fe)2Al2(OH)3[PO4]3: Its atomic arrangement
;
_database_code_amcsd 407
_chemical_formula_sum '(Ba.9 Sr.1) (Mn.9 Fe.9 Mg.2) Al2 P3 O15 H3'
_cell_length_a 8.93
_cell_length_b 12.073
_cell_length_c 4.917
_cell_angle_alpha 90.0
_cell_angle_beta 100.15
_cell_angle_gamma 90.0
_cell_volume 521.815
_exptl_crystal_density_diffrn  3.989
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-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
Ba   0.5476  0.75  0.742  0.9  0.00874
Sr   0.5476  0.75  0.742  0.1  0.00874
Mn   0.2963  -0.1089  0.2048  0.45  0.00836
Fe   0.2963  -0.1089  0.2048  0.45  0.00836
Mg   0.2963  -0.1089  0.2048  0.1  0.00836
Al   0.0899  0.4003  0.1275  1.0  0.00773
P1   0.1563  0.75  0.6853  1.0  0.00773
P2   0.3312  0.4409  0.7034  1.0  0.00798
O1   0.2804  0.75  0.9422  1.0  0.01127
O2   0.229  0.75  0.4298  1.0  0.0095
O3   0.0602  0.6454  0.6888  1.0  0.01153
O4   0.3694  0.5557  0.6153  1.0  0.01229
O5   0.2561  0.4495  0.9652  1.0  0.01165
O6   0.2251  0.3822  0.4657  1.0  0.01254
O7   0.4705  0.3688  0.7859  1.0  0.01165
O-H8   0.122  0.25  0.0066  1.0  0.01026
O-H9   0.0572  0.5567  0.1905  1.0  0.00975