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 0000392
_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
_cell_angle_beta 90
_cell_angle_gamma 120
_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   0.04400   0.00000   0.00000   0.16700
P   0.00000   0.00000   0.31370   1.00000
Al   0.50000   0.00000   0.50000   1.00000
O1   0.00000   0.00000   0.40760   1.00000
O2   0.21420  -0.21420   0.94710   1.00000
O3   0.12370  -0.12370   0.13530   1.00000
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 0.00000 0.00000
Al 0.00522 0.00429 0.00664 0.00224 0.00025 0.00000
O1 0.01137 0.01137 0.01063 0.00578 0.00000 0.00000
O2 0.01771 0.01771 0.00797 0.01454 0.00015 -0.00015
O3 0.00671 0.00671 0.00797 0.00354 0.00050 -0.00050