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 257
_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 15.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_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   0.0  0.0  0.5  1.0
Ca   0.111  0.2473  0.0  1.0
Si   0.2267  0.0866  0.1896  1.0
O1   0.3636  0.1364  0.25  1.0
O2   0.0846  0.1897  0.2169  1.0
O3   0.2657  0.1018  0.0924  1.0
F   0.0  0.0  0.0  1.0
O4   0.2154  0.45  0.0893  1.0
H1   0.449  0.173  0.0889  1.0
H2   0.2244  0.4255  0.1481  0.875
H3   0.0  0.0  0.0651  0.5
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  0.0  0.0  0.0
Ca   0.01051  0.01001  0.01  -0.00101  0.0  0.0
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   0.0138  0.0133  0.00545  -0.00013  -0.00038  -0.00025
F   0.00709  0.00709  0.02039  0.0  0.0  0.0
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  0.0  -0.00633  0.00127
H3   0.08992  0.08992  0.03546  0.0  0.0  0.0