data_global
_amcsd_formula_title 'PbFI'
loop_
_publ_author_name
'Weil M'
'Kubel F'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 57 
_journal_year 2001
_journal_page_first i80
_journal_page_last i81
_publ_section_title
;
 Matlockite-type PbFI
;
_database_code_amcsd 0010361
_chemical_formula_sum 'Pb I F'
_cell_length_a 4.2374
_cell_length_b 4.2374
_cell_length_c 8.800
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 158.009
_exptl_crystal_density_diffrn      7.422
_symmetry_space_group_name_H-M 'P 4/n m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-y,1/2-x,z'
  '1/2+y,1/2+x,-z'
  '1/2+y,-x,-z'
  '1/2-y,x,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2+x,1/2+y,-z'
  '1/2-x,1/2-y,z'
  'y,x,z'
  '-y,-x,-z'
  '-y,1/2+x,-z'
  'y,1/2-x,z'
  '1/2-x,y,z'
  '1/2+x,-y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb   0.25000   0.25000   0.16392   0.02250
I   0.25000   0.25000   0.66297   0.01770
F   0.75000   0.25000   0.00000   0.02200
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
Pb 0.01780 0.01780 0.03180 0.00000 0.00000 0.00000
I 0.01470 0.01470 0.02370 0.00000 0.00000 0.00000
F 0.01700 0.01700 0.03200 0.00000 0.00000 0.00000