data_global
_chemical_name_mineral 'Iowaite'
loop_
_publ_author_name
'Braithwaite R S W'
'Dunn P J'
'Pritchard R G'
'Paar W H'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 58 
_journal_year 1994
_journal_page_first 79
_journal_page_last 85
_publ_section_title
;
 Iowaite, a re-investigation
;
_database_code_amcsd 0014506
_chemical_compound_source 'Palabora open pit mine, Phalaborwa, Transvaal'
_chemical_formula_sum '(Mg.75 Fe.25) O2.5 H3 Cl.25'
_cell_length_a 3.1183
_cell_length_b 3.1183
_cell_length_c 24.113
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 203.057
_exptl_crystal_density_diffrn      2.063
_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
_atom_site_U_iso_or_equiv
Mg   0.00000   0.00000   0.00000   0.75000 ?
Fe   0.00000   0.00000   0.00000   0.25000 ?
O   0.33333   0.66667   0.04206   1.00000 ?
H   0.33333   0.66667   0.06700   1.00000   0.01000
Cl   0.21050   0.78950   0.16667   0.04170 ?
Wat   0.21050   0.78950   0.16667   0.08330 ?
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
Mg 0.00770 0.00770 0.02680 0.00390 0.00000 0.00000
Fe 0.00770 0.00770 0.02680 0.00390 0.00000 0.00000
O 0.01660 0.01660 0.01910 0.00580 0.00000 0.00000
Cl 0.24500 0.23200 0.04600 0.00000 0.00000 0.01700
Wat 0.24500 0.23200 0.04600 0.00000 0.00000 0.01700