data_global
_chemical_name_mineral 'Molysite'
loop_
_publ_author_name
'Hashimoto S'
'Forster K'
'Moss S C'
_journal_name_full 'Journal of Applied Crystallography'
_journal_volume 22 
_journal_year 1988
_journal_page_first 173
_journal_page_last 180
_publ_section_title
;
 Structure refinement of an FeCl3 crystal using a thin plate sample
;
_database_code_amcsd 0012857
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe Cl3'
_cell_length_a 6.0650
_cell_length_b 6.0650
_cell_length_c 17.420
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 554.933
_exptl_crystal_density_diffrn      2.912
_symmetry_space_group_name_H-M 'R -3'
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'
  '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
Fe   0.00000   0.00000   0.33333
Cl   0.35800   0.00000   0.07800
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
Fe 0.02216 0.02216 0.01520 0.01108 0.00000 0.00000
Cl 0.02026 0.02026 0.01963 0.01013 0.00000 0.00000