data_global
_chemical_name_mineral 'Braunite'
loop_
_publ_author_name
'de Villiers J P R'
_journal_name_full 'American Mineralogist'
_journal_volume 65 
_journal_year 1980
_journal_page_first 756
_journal_page_last 765
_publ_section_title
;
 The crystal structure of braunite II and its relation to bixbyite and braunite
;
_database_code_amcsd 0000788
_chemical_compound_source 'Wessels mine, near Hotazel, South Africa'
_chemical_formula_sum 'Ca (Mn11.62 Fe2.38) Si O24'
_cell_length_a 9.431
_cell_length_b 9.431
_cell_length_c 37.774
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3359.761
_exptl_crystal_density_diffrn      4.837
_symmetry_space_group_name_H-M 'I 41/a c d'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/4-y,3/4-x,3/4+z'
  '3/4-y,1/4-x,1/4+z'
  '1/4+y,3/4+x,3/4-z'
  '3/4+y,1/4+x,1/4-z'
  '1/4+y,3/4-x,1/4-z'
  '3/4+y,1/4-x,3/4-z'
  '1/4-y,3/4+x,1/4+z'
  '3/4-y,1/4+x,3/4+z'
  '1/2+x,-y,z'
  '+x,1/2-y,1/2+z'
  '1/2-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,y,1/2-z'
  '+x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2-y,+z'
  '1/4+y,1/4+x,1/4+z'
  '3/4+y,3/4+x,3/4+z'
  '1/4-y,1/4-x,1/4-z'
  '3/4-y,3/4-x,3/4-z'
  '1/4-y,1/4+x,3/4-z'
  '3/4-y,3/4+x,1/4-z'
  '1/4+y,1/4-x,3/4+z'
  '3/4+y,3/4-x,1/4+z'
  '-x,y,1/2+z'
  '1/2-x,1/2+y,+z'
  'x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca   0.00000   0.25000   0.12500   1.00000
Mn1   0.00000   0.25000  -0.00918   0.83000
Fe1   0.00000   0.25000  -0.00918   0.17000
Mn2   0.20970   0.00000   0.25000   0.83000
Fe2   0.20970   0.00000   0.25000   0.17000
Mn3   0.24080   0.49080   0.12500   0.83000
Fe3   0.24080   0.49080   0.12500   0.17000
Mn4   0.03120   0.00060   0.06290   0.83000
Fe4   0.03120   0.00060   0.06290   0.17000
Mn5  -0.00960   0.00440   0.18772   0.83000
Fe5  -0.00960   0.00440   0.18772   0.17000
Si   0.00000   0.25000   0.37500   1.00000
O1   0.11970   0.17150   0.02560   1.00000
O2   0.33140   0.40100   0.03110   1.00000
O3   0.39820   0.12270   0.04120   1.00000
O4   0.11780   0.40710   0.08970   1.00000
O5   0.17010   0.11210   0.09090   1.00000
O6   0.38740   0.33610   0.10040   1.00000
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
Ca 0.00440 0.00440 0.00550 -0.00030 0.00000 0.00000
Mn1 0.00740 0.01030 0.00630 0.00290 0.00000 0.00000
Fe1 0.00740 0.01030 0.00630 0.00290 0.00000 0.00000
Mn2 0.00630 0.00940 0.00740 0.00000 0.00000 0.00250
Fe2 0.00630 0.00940 0.00740 0.00000 0.00000 0.00250
Mn3 0.00730 0.00730 0.00630 0.00010 -0.00050 0.00050
Fe3 0.00730 0.00730 0.00630 0.00010 -0.00050 0.00050
Mn4 0.00570 0.00690 0.00770 0.00070 0.00050 -0.00170
Fe4 0.00570 0.00690 0.00770 0.00070 0.00050 -0.00170
Mn5 0.00460 0.00600 0.00620 -0.00060 -0.00020 -0.00020
Fe5 0.00460 0.00600 0.00620 -0.00060 -0.00020 -0.00020
Si 0.00490 0.00490 0.00570 0.00000 0.00000 0.00000
O1 0.01080 0.01060 0.00670 0.00300 -0.00110 0.00080
O2 0.00710 0.00760 0.00660 -0.00070 0.00120 0.00130
O3 0.00370 0.00970 0.01120 -0.00070 0.00190 0.00440
O4 0.00570 0.00570 0.00610 -0.00130 -0.00220 0.00280
O5 0.00670 0.00830 0.00520 0.00060 -0.00120 0.00210
O6 0.00770 0.00950 0.00640 0.00010 -0.00030 -0.00030