data_global
_chemical_name_mineral 'Fluorapophyllite-(K)'
loop_
_publ_author_name
'Prince E'
_journal_name_full 'American Mineralogist'
_journal_volume 56 
_journal_year 1971
_journal_page_first 1243
_journal_page_last 1251
_publ_section_title
;
 Refinement of the crystal structure of apophyllite III. Determination of the
 hydrogen positions by neutron diffraction
;
_database_code_amcsd 0000257
_chemical_compound_source 'Centerville, Virginia, USA'
_chemical_formula_sum 'K Ca4 Si8 O28 F H16'
_cell_length_a 8.96
_cell_length_b 8.96
_cell_length_c 15.80
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1268.449
_exptl_crystal_density_diffrn      2.375
_symmetry_space_group_name_H-M 'P 4/m n c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-y,1/2-x,1/2+z'
  '1/2+y,1/2+x,1/2-z'
  'y,-x,-z'
  '-y,x,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2+y,1/2-z'
  'x,y,-z'
  '-x,-y,z'
  '1/2+y,1/2+x,1/2+z'
  '1/2-y,1/2-x,1/2-z'
  '-y,x,-z'
  'y,-x,z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+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
K   0.00000   0.00000   0.50000   1.00000
Ca   0.11100   0.24730   0.00000   1.00000
Si   0.22670   0.08660   0.18960   1.00000
O1   0.36360   0.13640   0.25000   1.00000
O2   0.08460   0.18970   0.21690   1.00000
O3   0.26570   0.10180   0.09240   1.00000
F   0.00000   0.00000   0.00000   1.00000
O4   0.21540   0.45000   0.08930   1.00000
H1   0.44900   0.17300   0.08890   1.00000
H2   0.22440   0.42550   0.14810   0.87500
H3   0.00000   0.00000   0.06510   0.50000
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
K 0.01773 0.01773 0.04812 0.00000 0.00000 0.00000
Ca 0.01051 0.01001 0.01000 -0.00101 0.00000 0.00000
Si 0.00532 0.00722 0.00836 -0.00025 -0.00025 0.00076
O1 0.00811 0.00811 0.01076 -0.00025 -0.00253 -0.00253
O2 0.00747 0.01355 0.01748 0.00431 -0.00139 -0.00329
O3 0.01380 0.01330 0.00545 -0.00013 -0.00038 -0.00025
F 0.00709 0.00709 0.02039 0.00000 0.00000 0.00000
O4 0.03103 0.01431 0.01862 -0.00076 0.00139 -0.00367
H1 0.02533 0.03293 0.03293 -0.00126 0.00456 -0.00076
H2 0.06332 0.03293 0.01647 0.00000 -0.00633 0.00127
H3 0.08992 0.08992 0.03546 0.00000 0.00000 0.00000