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 'Crandallite'
loop_
_publ_author_name
'Blount A M'
_journal_name_full 'American Mineralogist'
_journal_volume 59
_journal_year 1974
_journal_page_first 41
_journal_page_last 47
_publ_section_title
;
 The crystal structure of crandallite
;
_database_code_amcsd 392
_chemical_compound_source 'Clay Canyon, Fairfield, Utah, USA'
_chemical_formula_sum 'Ca1.002 P2 Al3 O14'
_cell_length_a 7.005
_cell_length_b 7.005
_cell_length_c 16.192
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 688.093
_exptl_crystal_density_diffrn  2.947
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca   0.044  0.0  0.0  0.167
P   0.0  0.0  0.3137  1.0
Al   0.5  0.0  0.5  1.0
O1   0.0  0.0  0.4076  1.0
O2   0.2142  -0.2142  0.9471  1.0
O3   0.1237  -0.1237  0.1353  1.0
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   0.01119  0.03114  0.00398  0.01547  0.00015  0.00035
P   0.00746  0.00746  0.00598  0.00373  0.0  0.0
Al   0.00522  0.00429  0.00664  0.00224  0.00025  0.0
O1   0.01137  0.01137  0.01063  0.00578  0.0  0.0
O2   0.01771  0.01771  0.00797  0.01454  0.00015  -0.00015
O3   0.00671  0.00671  0.00797  0.00354  0.0005  -0.0005